From db16a8438d8d47cbd88ccd0555cc1bfeaff7d331 Mon Sep 17 00:00:00 2001 From: "Oleg E. Peil" Date: Mon, 10 Aug 2015 11:32:08 +0200 Subject: [PATCH] Restructed test directory The names of the test suites have been prefixed with an underscore to avoid name conflicts with corresponding modules. Also an attempt to make a scan of all tests has been made by creating a 'test_all.py' script that is supposed to discover all test cases and run them. Unfortunately, this does not work as expected because many tests use input files assumed to be found in the current directory, which is not true if the tests are run from a different (parent) directory. This can be fixed by either forcing the change of directory (but it seems that 'unittest' does not have this functionality) or prepending input file names with the current module directory. --- .../converters/vasp/test/_inpconf/.gitignore | 1 + .../converters/vasp/test/_inpconf/__init__.py | 0 .../vasp/test/_inpconf/arraytest.py | 27 + .../converters/vasp/test/_inpconf/example.cfg | 29 + .../vasp/test/_inpconf/example_nogroup.cfg | 7 + .../vasp/test/_inpconf/input_test_1.cfg | 10 + .../vasp/test/_inpconf/input_test_2.cfg | 3 + .../vasp/test/_inpconf/input_test_3.cfg | 25 + .../vasp/test/_inpconf/input_test_4.cfg | 24 + .../vasp/test/_inpconf/parse_groups_1.cfg | 13 + .../vasp/test/_inpconf/parse_shells_1.cfg | 4 + .../vasp/test/_inpconf/parse_shells_2.cfg | 5 + .../vasp/test/_inpconf/parse_shells_3.cfg | 7 + .../vasp/test/_inpconf/parse_shells_4.cfg | 17 + .../converters/vasp/test/_inpconf/runtest.sh | 1 + .../converters/vasp/test/_inpconf/test1.cfg | 12 + .../vasp/test/_inpconf/test_groups.py | 44 + .../vasp/test/_inpconf/test_inpconf.py | 9 + .../vasp/test/_inpconf/test_input.py | 107 + .../vasp/test/_inpconf/test_parameter_set.py | 48 + .../vasp/test/_inpconf/test_shells.py | 76 + .../test/_inpconf/test_special_parsers.py | 149 + .../vasp/test/_plocar_io/.gitignore | 2 + .../vasp/test/_plocar_io/PLOCAR.example | Bin 0 -> 18276 bytes .../vasp/test/_plocar_io/PLOCAR.example.out | 2401 +++++++++++++++++ .../vasp/test/_plocar_io/PLOCAR.noprec | 259 ++ .../vasp/test/_plocar_io/PLOCAR.prec8 | Bin 0 -> 4136 bytes .../vasp/test/_plocar_io/PLOCAR.prec8.out | 272 ++ .../vasp/test/_plocar_io/PLOCAR.trunc | Bin 0 -> 9 bytes .../converters/vasp/test/_plocar_io/mytest.py | 56 + .../vasp/test/_plocar_io/runtest.sh | 1 + .../vasp/test/_plocar_io/test_fileio.py | 93 + .../vasp/test/_plocar_io/test_plocar_io.py | 10 + .../converters/vasp/test/_plotools/.gitignore | 2 + python/converters/vasp/test/_plotools/DOSCAR | 609 +++++ .../converters/vasp/test/_plotools/EIGENVAL | 50 + python/converters/vasp/test/_plotools/IBZKPT | 7 + python/converters/vasp/test/_plotools/OUTCAR | 1835 +++++++++++++ python/converters/vasp/test/_plotools/PLOCAR | Bin 0 -> 2768 bytes python/converters/vasp/test/_plotools/POSCAR | 10 + .../vasp/test/_plotools/densmat.out | 10 + .../vasp/test/_plotools/example.cfg | 8 + .../converters/vasp/test/_plotools/mytest.py | 56 + .../vasp/test/_plotools/projgroups.out | 115 + .../vasp/test/_plotools/projortho.out | 115 + .../vasp/test/_plotools/projshells.out | 115 + .../converters/vasp/test/_plotools/runtest.sh | 1 + .../vasp/test/_plotools/test_consistency.py | 34 + .../vasp/test/_plotools/test_plotools.py | 10 + .../vasp/test/_plotools/test_projgroups.py | 79 + .../vasp/test/_plotools/test_projshells.py | 86 + .../vasp/test/_plotools/test_select_bands.py | 73 + .../converters/vasp/test/_vaspio/.gitignore | 2 + .../vasp/test/_vaspio/DOSCAR.example | 609 +++++ .../vasp/test/_vaspio/EIGENVAL.example | 50 + .../vasp/test/_vaspio/EIGENVAL.example.out | 52 + .../vasp/test/_vaspio/IBZKPT.example | 122 + .../vasp/test/_vaspio/IBZKPT.example.out | 122 + .../converters/vasp/test/_vaspio/IBZKPT.notet | 7 + .../vasp/test/_vaspio/IBZKPT.notet.out | 6 + .../vasp/test/_vaspio/POSCAR.example | 10 + .../vasp/test/_vaspio/POSCAR.example.out | 10 + python/converters/vasp/test/_vaspio/mytest.py | 56 + .../converters/vasp/test/_vaspio/runtest.sh | 1 + .../vasp/test/_vaspio/test_doscar.py | 32 + .../vasp/test/_vaspio/test_eigenval.py | 45 + .../vasp/test/_vaspio/test_kpoints.py | 57 + .../vasp/test/_vaspio/test_poscar.py | 43 + .../vasp/test/_vaspio/test_vaspio.py | 11 + python/converters/vasp/test/run_all.sh | 1 + python/converters/vasp/test/test_all.py | 10 + 71 files changed, 8173 insertions(+) create mode 100644 python/converters/vasp/test/_inpconf/.gitignore create mode 100644 python/converters/vasp/test/_inpconf/__init__.py create mode 100644 python/converters/vasp/test/_inpconf/arraytest.py create mode 100644 python/converters/vasp/test/_inpconf/example.cfg create mode 100644 python/converters/vasp/test/_inpconf/example_nogroup.cfg create mode 100644 python/converters/vasp/test/_inpconf/input_test_1.cfg create mode 100644 python/converters/vasp/test/_inpconf/input_test_2.cfg create mode 100644 python/converters/vasp/test/_inpconf/input_test_3.cfg create mode 100644 python/converters/vasp/test/_inpconf/input_test_4.cfg create mode 100644 python/converters/vasp/test/_inpconf/parse_groups_1.cfg create mode 100644 python/converters/vasp/test/_inpconf/parse_shells_1.cfg create mode 100644 python/converters/vasp/test/_inpconf/parse_shells_2.cfg create mode 100644 python/converters/vasp/test/_inpconf/parse_shells_3.cfg create mode 100644 python/converters/vasp/test/_inpconf/parse_shells_4.cfg create mode 100755 python/converters/vasp/test/_inpconf/runtest.sh create mode 100644 python/converters/vasp/test/_inpconf/test1.cfg create mode 100644 python/converters/vasp/test/_inpconf/test_groups.py create mode 100644 python/converters/vasp/test/_inpconf/test_inpconf.py create mode 100644 python/converters/vasp/test/_inpconf/test_input.py create mode 100644 python/converters/vasp/test/_inpconf/test_parameter_set.py create mode 100644 python/converters/vasp/test/_inpconf/test_shells.py create mode 100644 python/converters/vasp/test/_inpconf/test_special_parsers.py create mode 100644 python/converters/vasp/test/_plocar_io/.gitignore create mode 100644 python/converters/vasp/test/_plocar_io/PLOCAR.example create mode 100644 python/converters/vasp/test/_plocar_io/PLOCAR.example.out create mode 100644 python/converters/vasp/test/_plocar_io/PLOCAR.noprec create mode 100644 python/converters/vasp/test/_plocar_io/PLOCAR.prec8 create mode 100644 python/converters/vasp/test/_plocar_io/PLOCAR.prec8.out create mode 100644 python/converters/vasp/test/_plocar_io/PLOCAR.trunc create mode 100644 python/converters/vasp/test/_plocar_io/mytest.py create mode 100755 python/converters/vasp/test/_plocar_io/runtest.sh create mode 100644 python/converters/vasp/test/_plocar_io/test_fileio.py create mode 100644 python/converters/vasp/test/_plocar_io/test_plocar_io.py create mode 100644 python/converters/vasp/test/_plotools/.gitignore create mode 100644 python/converters/vasp/test/_plotools/DOSCAR create mode 100644 python/converters/vasp/test/_plotools/EIGENVAL create mode 100644 python/converters/vasp/test/_plotools/IBZKPT create mode 100644 python/converters/vasp/test/_plotools/OUTCAR create mode 100644 python/converters/vasp/test/_plotools/PLOCAR create mode 100644 python/converters/vasp/test/_plotools/POSCAR create mode 100644 python/converters/vasp/test/_plotools/densmat.out create mode 100644 python/converters/vasp/test/_plotools/example.cfg create mode 100644 python/converters/vasp/test/_plotools/mytest.py create mode 100644 python/converters/vasp/test/_plotools/projgroups.out create mode 100644 python/converters/vasp/test/_plotools/projortho.out create mode 100644 python/converters/vasp/test/_plotools/projshells.out create mode 100755 python/converters/vasp/test/_plotools/runtest.sh create mode 100644 python/converters/vasp/test/_plotools/test_consistency.py create mode 100644 python/converters/vasp/test/_plotools/test_plotools.py create mode 100644 python/converters/vasp/test/_plotools/test_projgroups.py create mode 100644 python/converters/vasp/test/_plotools/test_projshells.py create mode 100644 python/converters/vasp/test/_plotools/test_select_bands.py create mode 100644 python/converters/vasp/test/_vaspio/.gitignore create mode 100644 python/converters/vasp/test/_vaspio/DOSCAR.example create mode 100644 python/converters/vasp/test/_vaspio/EIGENVAL.example create mode 100644 python/converters/vasp/test/_vaspio/EIGENVAL.example.out create mode 100644 python/converters/vasp/test/_vaspio/IBZKPT.example create mode 100644 python/converters/vasp/test/_vaspio/IBZKPT.example.out create mode 100644 python/converters/vasp/test/_vaspio/IBZKPT.notet create mode 100644 python/converters/vasp/test/_vaspio/IBZKPT.notet.out create mode 100644 python/converters/vasp/test/_vaspio/POSCAR.example create mode 100644 python/converters/vasp/test/_vaspio/POSCAR.example.out create mode 100644 python/converters/vasp/test/_vaspio/mytest.py create mode 100755 python/converters/vasp/test/_vaspio/runtest.sh create mode 100644 python/converters/vasp/test/_vaspio/test_doscar.py create mode 100644 python/converters/vasp/test/_vaspio/test_eigenval.py create mode 100644 python/converters/vasp/test/_vaspio/test_kpoints.py create mode 100644 python/converters/vasp/test/_vaspio/test_poscar.py create mode 100644 python/converters/vasp/test/_vaspio/test_vaspio.py create mode 100755 python/converters/vasp/test/run_all.sh create mode 100644 python/converters/vasp/test/test_all.py diff --git a/python/converters/vasp/test/_inpconf/.gitignore b/python/converters/vasp/test/_inpconf/.gitignore new file mode 100644 index 00000000..0d20b648 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/.gitignore @@ -0,0 +1 @@ +*.pyc diff --git a/python/converters/vasp/test/_inpconf/__init__.py b/python/converters/vasp/test/_inpconf/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/python/converters/vasp/test/_inpconf/arraytest.py b/python/converters/vasp/test/_inpconf/arraytest.py new file mode 100644 index 00000000..77f04d29 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/arraytest.py @@ -0,0 +1,27 @@ +r""" +Module defining a custom TestCase with extra functionality. +""" + +import unittest +import numpy as np + +class ArrayTestCase(unittest.TestCase): + """ + Custom TestCase class supporting array equality. + """ + def __init__(self, *args, **kwargs): + """ + Initializes a custom equality function for comparing numpy arrays. + """ + super(ArrayTestCase, self).__init__(*args, **kwargs) + self.addTypeEqualityFunc(np.ndarray, self.is_arrays_equal) + + def is_arrays_equal(self, arr1, arr2, msg=None): + """ + Raises self.failureException is arrays arr1 and arr2 + are not equal. + """ + if not np.allclose(arr1, arr2): + raise self.failureException(msg) + + diff --git a/python/converters/vasp/test/_inpconf/example.cfg b/python/converters/vasp/test/_inpconf/example.cfg new file mode 100644 index 00000000..4b03d4e0 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/example.cfg @@ -0,0 +1,29 @@ +[General] + +[Group 1] +SHELLS = 1 2 +EMIN = -7.6 +EMAX = 3.0 + +[Group 2] +SHELLS = 3 +EMIN = -1.6 +EMAX = 2.0 + +[Shell 1] +LSHELL = 2 +IONS = 5..8 + +[Shell 2] +LSHELL = 1 +IONS = 1..4 + +RTRANSFORM = 0.0 1.0 0.0 + 1.0 0.0 0.0 + 0.0 0.0 1.0 + +[Shell 3] +LSHELL = 3 +IONS = 1..4 + + diff --git a/python/converters/vasp/test/_inpconf/example_nogroup.cfg b/python/converters/vasp/test/_inpconf/example_nogroup.cfg new file mode 100644 index 00000000..fa4905c5 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/example_nogroup.cfg @@ -0,0 +1,7 @@ +[Shell 1] +LSHELL = 2 +IONS = 5..8 +EMIN = -7.6 +EMAX = 3.0 + + diff --git a/python/converters/vasp/test/_inpconf/input_test_1.cfg b/python/converters/vasp/test/_inpconf/input_test_1.cfg new file mode 100644 index 00000000..4fff1843 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/input_test_1.cfg @@ -0,0 +1,10 @@ +[General] +EFERMI = 0.7 + +[Shell 1] +LSHELL = 2 +IONS = 5..8 + +[Shell 2] +IONS = 9..20 +LSHELL = 1 diff --git a/python/converters/vasp/test/_inpconf/input_test_2.cfg b/python/converters/vasp/test/_inpconf/input_test_2.cfg new file mode 100644 index 00000000..3d153421 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/input_test_2.cfg @@ -0,0 +1,3 @@ +[Shell 1] +LSHELL = 2 +IONS = 1..4 diff --git a/python/converters/vasp/test/_inpconf/input_test_3.cfg b/python/converters/vasp/test/_inpconf/input_test_3.cfg new file mode 100644 index 00000000..d2883160 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/input_test_3.cfg @@ -0,0 +1,25 @@ +[General] + +[Group 1] +SHELLS = 1 2 +EMIN = -7.6 +EMAX = 3.0 + +[Group 2] +SHELLS = 3 +EMIN = -1.6 +EMAX = 2.0 + +[Shell 1] +LSHELL = 2 +IONS = 5..8 + +[Shell 2] +LSHELL = 1 +IONS = 1..4 + +RTRANSFORM = 0.0 1.0 0.0 + 1.0 0.0 0.0 + 0.0 0.0 1.0 + + diff --git a/python/converters/vasp/test/_inpconf/input_test_4.cfg b/python/converters/vasp/test/_inpconf/input_test_4.cfg new file mode 100644 index 00000000..f8ae6295 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/input_test_4.cfg @@ -0,0 +1,24 @@ +[General] + +[Group 1] +SHELLS = 1 2 +EMIN = -7.6 +EMAX = 3.0 + +[Shell 1] +LSHELL = 2 +IONS = 5..8 + +[Shell 2] +LSHELL = 1 +IONS = 1..4 + +RTRANSFORM = 0.0 1.0 0.0 + 1.0 0.0 0.0 + 0.0 0.0 1.0 + +[Shell 3] +LSHELL = 3 +IONS = 1..4 + + diff --git a/python/converters/vasp/test/_inpconf/parse_groups_1.cfg b/python/converters/vasp/test/_inpconf/parse_groups_1.cfg new file mode 100644 index 00000000..91aa306a --- /dev/null +++ b/python/converters/vasp/test/_inpconf/parse_groups_1.cfg @@ -0,0 +1,13 @@ +[General] + +[Group 1] +SHELLS = 1 2 + +[Shell 1] +LSHELL = 2 +IONS = 5..8 + +[Shell 2] +LSHELL = 1 +IONS = 1..4 + diff --git a/python/converters/vasp/test/_inpconf/parse_shells_1.cfg b/python/converters/vasp/test/_inpconf/parse_shells_1.cfg new file mode 100644 index 00000000..6e0ff671 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/parse_shells_1.cfg @@ -0,0 +1,4 @@ +[General] + +[Group 1] + diff --git a/python/converters/vasp/test/_inpconf/parse_shells_2.cfg b/python/converters/vasp/test/_inpconf/parse_shells_2.cfg new file mode 100644 index 00000000..17a54e8b --- /dev/null +++ b/python/converters/vasp/test/_inpconf/parse_shells_2.cfg @@ -0,0 +1,5 @@ +[General] + +[Group 1] + +[Shell x] diff --git a/python/converters/vasp/test/_inpconf/parse_shells_3.cfg b/python/converters/vasp/test/_inpconf/parse_shells_3.cfg new file mode 100644 index 00000000..ac479733 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/parse_shells_3.cfg @@ -0,0 +1,7 @@ +[General] + +[Group 1] + +[Shell 1] +LSHELL = 2 + diff --git a/python/converters/vasp/test/_inpconf/parse_shells_4.cfg b/python/converters/vasp/test/_inpconf/parse_shells_4.cfg new file mode 100644 index 00000000..d8d32970 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/parse_shells_4.cfg @@ -0,0 +1,17 @@ +[General] + +[Group 1] +SHELLS = 1 2 + +[Shell 1] +LSHELL = 2 +IONS = 5..8 + +[Shell 2] +LSHELL = 1 +IONS = 1..4 + +RTRANSFORM = 0.0 1.0 0.0 + 1.0 0.0 0.0 + 0.0 0.0 1.0 + diff --git a/python/converters/vasp/test/_inpconf/runtest.sh b/python/converters/vasp/test/_inpconf/runtest.sh new file mode 100755 index 00000000..9b7bd8ca --- /dev/null +++ b/python/converters/vasp/test/_inpconf/runtest.sh @@ -0,0 +1 @@ +PYTHONPATH=../../python:../../c:$PYTHONPATH python $1 diff --git a/python/converters/vasp/test/_inpconf/test1.cfg b/python/converters/vasp/test/_inpconf/test1.cfg new file mode 100644 index 00000000..dec4cc4a --- /dev/null +++ b/python/converters/vasp/test/_inpconf/test1.cfg @@ -0,0 +1,12 @@ +[General] +EFERMI = 0.7 + +[Group 1] +SHELLS = 1 + +[Shell 1] +LSHELL = 2 + +[Shell 2] +IONS = 9..20 +LSHELL = 1 diff --git a/python/converters/vasp/test/_inpconf/test_groups.py b/python/converters/vasp/test/_inpconf/test_groups.py new file mode 100644 index 00000000..ed3f209d --- /dev/null +++ b/python/converters/vasp/test/_inpconf/test_groups.py @@ -0,0 +1,44 @@ +r""" +Tests of 'parse_groups()' defined in ConfigParameters class +""" +import arraytest +import numpy as np +from inpconf import ConfigParameters + +################################################################################ +# +# TestParseGroups +# +################################################################################ +class TestParseGroups(arraytest.ArrayTestCase): + """ + Function: + + def parse_groups(self) + + Scenarios: + + - **if** a [Group] section does not contain all required parameters + **raise** Exception + - **if** a correct group section is defined **return** a list of dictionaries + """ +# Scenario 1 + def test_gr_required(self): + conf_pars = ConfigParameters('parse_groups_1.cfg') + err_mess = "Required parameter" + with self.assertRaisesRegexp(Exception, err_mess): + conf_pars.parse_groups() + +# Scenario 2 + def test_example(self): + conf_pars = ConfigParameters('example.cfg') + conf_pars.parse_groups() + res = conf_pars.groups + expected = [{'index': 1, 'shells': [1, 2], 'emin': -7.6, 'emax': 3.0, + 'normalize': True, 'normion': False}, + {'index': 2, 'shells': [3], 'emin': -1.6, 'emax': 2.0, + 'normalize': True, 'normion': False}] + self.assertListEqual(res, expected) + + + diff --git a/python/converters/vasp/test/_inpconf/test_inpconf.py b/python/converters/vasp/test/_inpconf/test_inpconf.py new file mode 100644 index 00000000..9700a765 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/test_inpconf.py @@ -0,0 +1,9 @@ +r""" +Test suite for module `inpconf.py`. +""" +import unittest + +if __name__ == '__main__': + suite = unittest.TestLoader().discover('./') + unittest.TextTestRunner(verbosity=2, buffer=True).run(suite) + diff --git a/python/converters/vasp/test/_inpconf/test_input.py b/python/converters/vasp/test/_inpconf/test_input.py new file mode 100644 index 00000000..365b96f2 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/test_input.py @@ -0,0 +1,107 @@ +r""" +Tests of 'parse_input()' defined in ConfigParameters class +""" +import arraytest +import numpy as np +from inpconf import ConfigParameters + +################################################################################ +# +# TestParseInput +# +################################################################################ +class TestParseInput(arraytest.ArrayTestCase): + """ + Function: + + def parse_input(self) + + Scenarios: + + - **if** no [Group] section exists and more than one [Shell] section + is given **raise** AssertionError + - **if** no [Group] section exists but the single [Shell] section + does not contain required group information **raise** KeyError + - **if** a shell referenced in a group does not exist + **raise** Exception + - **if** not all defined shells are referenced in the groups + **raise** Exception + - **if** all sections are parsed error-free check that the output + is correct + - correct example with a single shell and no explicit groups + """ +# Scenario 1 + def test_no_group(self): + conf_pars = ConfigParameters('input_test_1.cfg') + err_mess = "At least one group" + with self.assertRaisesRegexp(AssertionError, err_mess): + conf_pars.parse_input() + +# Scenario 2 + def test_gr_required(self): + conf_pars = ConfigParameters('input_test_2.cfg') + err_mess = "One \[Shell\] section is" + with self.assertRaisesRegexp(KeyError, err_mess): + conf_pars.parse_input() + +# Scenario 3 + def test_no_shell(self): + conf_pars = ConfigParameters('input_test_3.cfg') + err_mess = "Shell 3 referenced in" + with self.assertRaisesRegexp(Exception, err_mess): + conf_pars.parse_input() + +# Scenario 4 + def test_shell_outside_groups(self): + conf_pars = ConfigParameters('input_test_4.cfg') + err_mess = "Some shells are not inside" + with self.assertRaisesRegexp(AssertionError, err_mess): + conf_pars.parse_input() + +# Scenario 5 + def test_example(self): + conf_pars = ConfigParameters('example.cfg') + conf_pars.parse_input() +# with open('parse_input.output.test', 'wt') as f: +# f.write("Shells:\n") +# f.write(conf_pars.shells.__repr__() + '\n\n') +# f.write("Groups:\n") +# f.write(conf_pars.groups.__repr__() + '\n') + res = "Shells:\n" + res += conf_pars.shells.__repr__() + '\n\n' + res += "Groups:\n" + res += conf_pars.groups.__repr__() + + expected = r"""Shells: +[{'ion_list': array([4, 5, 6, 7]), 'user_index': 1, 'lshell': 2}, {'tmatrix': array([[ 0., 1., 0.], + [ 1., 0., 0.], + [ 0., 0., 1.]]), 'ion_list': array([0, 1, 2, 3]), 'user_index': 2, 'lshell': 1}, {'ion_list': array([0, 1, 2, 3]), 'user_index': 3, 'lshell': 3}] + +Groups: +[{'normalize': True, 'index': 1, 'shells': [0, 1], 'normion': False, 'emax': 3.0, 'emin': -7.6}, {'normalize': True, 'index': 2, 'shells': [2], 'normion': False, 'emax': 2.0, 'emin': -1.6}]""" + + self.assertEqual(res, expected) + +# Scenario 6 + def test_example_no_groups(self): + conf_pars = ConfigParameters('example_nogroup.cfg') + conf_pars.parse_input() +# with open('parse_input.output.test', 'wt') as f: +# f.write("Shells:\n") +# f.write(conf_pars.shells.__repr__() + '\n\n') +# f.write("Groups:\n") +# f.write(conf_pars.groups.__repr__() + '\n') + res = "Shells:\n" + res += conf_pars.shells.__repr__() + '\n\n' + res += "Groups:\n" + res += conf_pars.groups.__repr__() + + expected = r"""Shells: +[{'ion_list': array([4, 5, 6, 7]), 'user_index': 1, 'lshell': 2}] + +Groups: +[{'normalize': True, 'index': '1', 'emin': -7.6, 'emax': 3.0, 'normion': False, 'shells': [0]}]""" + + self.assertEqual(res, expected) + + diff --git a/python/converters/vasp/test/_inpconf/test_parameter_set.py b/python/converters/vasp/test/_inpconf/test_parameter_set.py new file mode 100644 index 00000000..fb5bc988 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/test_parameter_set.py @@ -0,0 +1,48 @@ +r""" +Tests of 'parse_parameter_set()' defined in ConfigParameters class +""" +import arraytest +import numpy as np +from inpconf import ConfigParameters + +################################################################################ +# +# TestParseParameterSet +# +################################################################################ +class TestParseParameterSet(arraytest.ArrayTestCase): + """ + Function: + + def parse_parameter_set(self, section, param_set, excpetion=False) + + Scenarios: + + - **if** config-file section [Shell 1] contains 'LSHELL = 2' **and** + 'lshell' and 'ions' are in `param_set` **return** a dictionary {'lshell': 2} + + - **if** config-file section [Shell 1] contains 'LSHELL = 2' **and** + 'lshell' and 'ions' are in `param_set` and + exception=True **raise** Exception + """ + def setUp(self): + """ + """ +# Dummy ConfigParameters object + self.cpars = ConfigParameters('test1.cfg') + +# Scenario 1 + def test_sh_required(self): + param_set = self.cpars.sh_required # contains 'lshell' and 'ions' + res = self.cpars.parse_parameter_set('Shell 1', param_set) + expected = {'lshell': 2} + self.assertDictEqual(res, expected) + +# Scenario 2 + def test_sh_required_exception(self): + section = 'Shell 1' + param_set = self.cpars.sh_required # contains 'lshell' and 'ions' + err_mess = "Required parameter" # .* in section [%s]"%(section) + with self.assertRaisesRegexp(Exception, err_mess): + self.cpars.parse_parameter_set(section, param_set, exception=True) + diff --git a/python/converters/vasp/test/_inpconf/test_shells.py b/python/converters/vasp/test/_inpconf/test_shells.py new file mode 100644 index 00000000..24f73981 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/test_shells.py @@ -0,0 +1,76 @@ +r""" +Tests of 'parse_shells()' defined in ConfigParameters class +""" +import arraytest +import numpy as np +from inpconf import ConfigParameters + +################################################################################ +# +# TestParseShells +# +################################################################################ +class TestParseShells(arraytest.ArrayTestCase): + """ + Function: + + def parse_shells(self) + + Scenarios: + + - **if** config-file does not contain a valid [Shell] section + **raise** AssertionError + - **if** a [Shell] section does not contain a valid index + **raise** ValueError + - **if** a [Shell] section does not contain all required parameters + **raise** Exception + - **if** two correct [Shell] sections are defined + **return** a dictionary of shell parameters + """ +# Scenario 1 + def test_no_shell(self): + conf_pars = ConfigParameters('parse_shells_1.cfg') + err_mess = "No projected shells" + with self.assertRaisesRegexp(AssertionError, err_mess): + conf_pars.parse_shells() + +# Scenario 2 + def test_bad_indices(self): + conf_pars = ConfigParameters('parse_shells_2.cfg') + err_mess = "Failed to extract shell indices" + with self.assertRaisesRegexp(ValueError, err_mess): + conf_pars.parse_shells() + +# Scenario 3 + def test_sh_required(self): + conf_pars = ConfigParameters('parse_shells_3.cfg') + err_mess = "Required parameter" + with self.assertRaisesRegexp(Exception, err_mess): + conf_pars.parse_shells() + +# Scenario 4 + def test_two_shells(self): + conf_pars = ConfigParameters('parse_shells_4.cfg') + conf_pars.parse_shells() + res = conf_pars.shells + expected = [{'user_index': 1, 'lshell': 2, 'ion_list': np.array([4, 5, 6, 7])}, + {'user_index': 2, 'lshell': 1, 'ion_list': np.array([0, 1, 2, 3]), + 'tmatrix': np.array([[ 0., 1., 0.], [ 1., 0., 0.], [ 0., 0., 1.]])}] +# ...lousy way to test equality of two dictionaries containing numpy arrays + self.assertEqual(len(res), len(expected)) + + arr = res[0].pop('ion_list') + arr_exp = expected[0].pop('ion_list') + self.assertEqual(arr, arr_exp) + + arr = res[1].pop('ion_list') + arr_exp = expected[1].pop('ion_list') + self.assertEqual(arr, arr_exp) + + arr = res[1].pop('tmatrix') + arr_exp = expected[1].pop('tmatrix') + self.assertEqual(arr, arr_exp) + + self.assertListEqual(res, expected) + + diff --git a/python/converters/vasp/test/_inpconf/test_special_parsers.py b/python/converters/vasp/test/_inpconf/test_special_parsers.py new file mode 100644 index 00000000..233c44a0 --- /dev/null +++ b/python/converters/vasp/test/_inpconf/test_special_parsers.py @@ -0,0 +1,149 @@ +r""" +Tests of special parseres defined in ConfigParameters class +""" +import arraytest +import numpy as np +from inpconf import ConfigParameters + +################################################################################ +# +# TestParseStringLogical +# +################################################################################ +class TestParseStringLogical(arraytest.ArrayTestCase): + """ + Function: + + def parse_string_logical(self, par_str) + + Scenarios: + + - **if** par_str == 'True' **return** True + - **if** par_str == 'False' **return** False + - **if** par_str == '0' **raise** assertion + """ + def setUp(self): + """ + """ +# Dummy ConfigParameters object + self.cpars = ConfigParameters('test1.cfg') + +# Scenario 1 + def test_true(self): + res = self.cpars.parse_string_logical('True') + self.assertEqual(res, True) + +# Scenario 2 + def test_false(self): + res = self.cpars.parse_string_logical('False') + self.assertEqual(res, False) + +# Scenario 3 + def test_incorrect(self): + with self.assertRaises(AssertionError): + self.cpars.parse_string_logical('0') + +################################################################################ +# +# TestParseStringIonList +# +################################################################################ +class TestParseStringIonList(arraytest.ArrayTestCase): + """ + Function: + + def parse_string_ion_list(self, par_str) + + Scenarios: + + - **if** par_str == '5 6 7 8' **return** array([4, 5, 6, 7]) + - **if** par_str == 'Ni' **raise** NotImplementedError + - **if** par_str == '0 1' **raise** AssertionError + - **if** par_str == '5..8' **return** array([4, 5, 6, 7]) + - **if** par_str == '8..5' **raise** AssertionError + """ + def setUp(self): + """ + """ +# Dummy ConfigParameters object + self.cpars = ConfigParameters('test1.cfg') + +# Scenario 1 + def test_simple_list(self): + expected = np.array([4, 5, 6, 7]) + res = self.cpars.parse_string_ion_list('5 6 7 8') + self.assertEqual(res, expected) + +# Scenario 2 + def test_atomic_symbol(self): + with self.assertRaises(NotImplementedError): + self.cpars.parse_string_ion_list('Ni') + +# Scenario 3 + def test_out_of_bounds(self): + err_mess = "Lowest ion index is" + with self.assertRaisesRegexp(AssertionError, err_mess): + self.cpars.parse_string_ion_list('0 1') + +# Scenario 4 + def test_list_range(self): + expected = np.array([4, 5, 6, 7]) + res = self.cpars.parse_string_ion_list('5..8') + self.assertEqual(res, expected) + +# Scenario 5 + def test_range_wrong_order(self): + err_mess = "First index of the range" + with self.assertRaisesRegexp(AssertionError, err_mess): + self.cpars.parse_string_ion_list('8..5') + + +################################################################################ +# +# TestParseStringTmatrix +# +################################################################################ +class TestParseStringTmatrix(arraytest.ArrayTestCase): + """ + Function: + + def parse_string_tmatrix(self, par_str) + + Parses a matrix defined as a set of rows in the conf-file. + + Scenarios: + + - **if** number of columns is not the same **raise** AssertionError + - **if** complex matrix is read and the number of columns is odd + **raise** AssertionError + - **if** a correct matrix is given **return** an array + + """ + def setUp(self): + """ + """ +# Dummy ConfigParameters object + self.cpars = ConfigParameters('test1.cfg') + +# Scenario 1 + def test_number_of_columns(self): + par_str = "1.0 0.0\n1.0" + err_mess = "Number of columns" + with self.assertRaisesRegexp(AssertionError, err_mess): + self.cpars.parse_string_tmatrix(par_str, real=True) + +# Scenario 2 + def test_complex_matrix_odd(self): + par_str = "1.0 0.0 2.0 1.0 0.0\n0.0 1.0 2.0 3.0 -1.0" + err_mess = "Complex matrix must" + with self.assertRaisesRegexp(AssertionError, err_mess): + self.cpars.parse_string_tmatrix(par_str, real=False) + +# Scenario 3 + def test_complex_matrix(self): + par_str = "1.0 0.0 2.0 -3.0\n0.0 1.0 -1.0 1.0" + res = self.cpars.parse_string_tmatrix(par_str, real=False) + expected = np.array([[1.0, 2.0 - 3.0j], [1.0j, -1.0 + 1.0j]]) + self.assertEqual(res, expected) + + diff --git 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array equality + - file equality + """ + def __init__(self, *args, **kwargs): + """ + Initializes a custom equality function for comparing numpy arrays. + """ + super(MyTestCase, self).__init__(*args, **kwargs) + self.addTypeEqualityFunc(np.ndarray, self.is_arrays_equal) + + def is_arrays_equal(self, arr1, arr2, msg=None): + """ + Raises self.failureException is arrays arr1 and arr2 + are not equal. + """ + if not np.allclose(arr1, arr2): + raise self.failureException(msg) + + def assertFileEqual(self, file1, file2): + """ + Compares two files using difflib. + Empty lines are ignored. + Files are assumed to be relatively small, otherwise + the data is truncated. + """ + MAX_SIZE = 100000 + with open(file1, 'r') as f1: + str1 = f1.read(MAX_SIZE) + with open(file2, 'r') as f2: + str2 = f2.read(MAX_SIZE) +# +# Make a diff +# +# Remove empty lines + lstr1 = filter(lambda s: s.strip() != '', str1.splitlines(True)) + lstr2 = filter(lambda s: s.strip() != '', str2.splitlines(True)) +# diff + delta = difflib.unified_diff(lstr1, lstr2) +# combine delta's to a string + diff = ''.join(delta) +# if 'diff' is non-empty, files are different + if diff: + return self.fail("Files '%s' and '%s' differ"%(file1, file2)) + + diff --git a/python/converters/vasp/test/_plocar_io/runtest.sh b/python/converters/vasp/test/_plocar_io/runtest.sh new file mode 100755 index 00000000..9b7bd8ca --- /dev/null +++ b/python/converters/vasp/test/_plocar_io/runtest.sh @@ -0,0 +1 @@ +PYTHONPATH=../../python:../../c:$PYTHONPATH python $1 diff --git a/python/converters/vasp/test/_plocar_io/test_fileio.py b/python/converters/vasp/test/_plocar_io/test_fileio.py new file mode 100644 index 00000000..59e013af --- /dev/null +++ b/python/converters/vasp/test/_plocar_io/test_fileio.py @@ -0,0 +1,93 @@ +r""" +Tests of 'read_plocar()' from module 'plocar_io.c_plocar_io' +""" +import mytest +import numpy as np +from plocar_io.c_plocar_io import read_plocar + +################################################################################ +# +# TestFileIO +# +################################################################################ +class TestFileIO(mytest.MyTestCase): + """ + Function: + + def read_plocar(filename) + + Scenarios: + + - **if** file PLOCAR does not exist **raise** IOError + - **if** PLOCAR is truncated **raise** IOError + - **if** the precision flag is not 4 or 8 **raise** ValueError + - **if** PLOCAR with prec=8 is read **compare** the output + - **if** PLOCAR with prec=4 is read **compare** the output + """ +# Scenario 1 + def test_no_plocar(self): + err_mess = "Error opening xPLOCAR" + with self.assertRaisesRegexp(IOError, err_mess): + read_plocar('xPLOCAR') + +# Scenario 2 + def test_end_of_file(self): + err_mess = "End-of-file reading" + with self.assertRaisesRegexp(IOError, err_mess): + read_plocar('PLOCAR.trunc') + +# Scenario 3 + def test_wrong_prec(self): + err_mess = "only 'prec = 4, 8' are supported" + with self.assertRaisesRegexp(ValueError, err_mess): + read_plocar('PLOCAR.noprec') + +# Scenario 4 + def test_plocar_prec8(self): + pars, plo, ferw = read_plocar('PLOCAR.prec8') + nion, ns, nk, nb, nlm = plo.shape + + test_file = 'PLOCAR.prec8.out.test' + with open(test_file, 'wt') as f: + f.write(" nlm =%5i\n"%(nlm)) + ion = 1 + isp = 1 + for ik in xrange(nk): + for ib in xrange(nb): + f.write("%5i%5i%5i%5i%10.5f\n"%(ion, isp, ik+1, ib+1, ferw[0, 0, ik, ib])) + for ilm in xrange(nlm): + p = plo[0, 0, ik, ib, ilm] + f.write("%5i%15.7f%15.7f\n"%(ilm+1, p.real, p.imag)) + + expected_file = 'PLOCAR.prec8.out' + self.assertFileEqual(test_file, expected_file) + +# Scenario 5 + def test_plocar_example(self): + pars, plo, ferw = read_plocar('PLOCAR.example') + nion, ns, nk, nb, nlm = plo.shape + + self.assertEqual(pars['nion'], nion) + self.assertEqual(pars['ns'], ns) + self.assertEqual(pars['nk'], nk) + self.assertEqual(pars['nb'], nb) + + test_file = 'PLOCAR.example.out.test' + with open(test_file, 'wt') as f: + f.write("pars: %s\n"%(pars)) + for ion in xrange(nion): + for isp in xrange(ns): + for ik in xrange(nk): + for ib in xrange(nb): + f.write("%5i%5i%5i%5i %s\n"%(ion+1, isp+1, ik+1, ib+1, + ferw[ion, isp, ik, ib])) + for ilm in xrange(nlm): + p = plo[ion, isp, ik, ib, ilm] + f.write("%5i %s\n"%(ilm+1, p)) + + expected_file = 'PLOCAR.example.out' + self.assertFileEqual(test_file, expected_file) + + + + diff --git a/python/converters/vasp/test/_plocar_io/test_plocar_io.py b/python/converters/vasp/test/_plocar_io/test_plocar_io.py new file mode 100644 index 00000000..3bb77c5f --- /dev/null +++ b/python/converters/vasp/test/_plocar_io/test_plocar_io.py @@ -0,0 +1,10 @@ +r""" +Test suite for module `plocar_io`. +""" +import unittest + +if __name__ == '__main__': + suite = unittest.TestLoader().discover('./') + unittest.TextTestRunner(verbosity=2, buffer=True).run(suite) +# unittest.TextTestRunner(verbosity=2, buffer=False).run(suite) + diff --git a/python/converters/vasp/test/_plotools/.gitignore b/python/converters/vasp/test/_plotools/.gitignore new file mode 100644 index 00000000..1ed2bd4a --- /dev/null +++ b/python/converters/vasp/test/_plotools/.gitignore @@ -0,0 +1,2 @@ +*.pyc +*.test diff --git a/python/converters/vasp/test/_plotools/DOSCAR b/python/converters/vasp/test/_plotools/DOSCAR new file mode 100644 index 00000000..94594e73 --- /dev/null +++ b/python/converters/vasp/test/_plotools/DOSCAR @@ -0,0 +1,609 @@ + 1 1 1 0 + 0.1333597E+02 0.2587511E-09 0.2587511E-09 0.2587511E-09 0.5000000E-15 + 1.000000000000000E-004 + CAR + V + 17.10090628 -34.14880953 301 5.84395237 1.00000000 + -34.149 0.0000E+00 0.0000E+00 + -33.978 0.0000E+00 0.0000E+00 + -33.807 0.0000E+00 0.0000E+00 + -33.636 0.0000E+00 0.0000E+00 + -33.465 0.0000E+00 0.0000E+00 + -33.295 0.0000E+00 0.0000E+00 + -33.124 0.0000E+00 0.0000E+00 + -32.953 0.0000E+00 0.0000E+00 + -32.782 0.3428E-37 0.5857E-38 + -32.611 0.1961E-24 0.3349E-25 + -32.440 0.2784E-14 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--git a/python/converters/vasp/test/_plotools/EIGENVAL b/python/converters/vasp/test/_plotools/EIGENVAL new file mode 100644 index 00000000..04b5ed4b --- /dev/null +++ b/python/converters/vasp/test/_plotools/EIGENVAL @@ -0,0 +1,50 @@ + 1 1 1 1 + 0.1333597E+02 0.2587511E-09 0.2587511E-09 0.2587511E-09 0.5000000E-15 + 1.000000000000000E-004 + CAR + V + 11 4 9 + + 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3703704E-01 + 1 -31.099965 + 2 -31.099965 + 3 -31.099965 + 4 -0.813470 + 5 5.974027 + 6 5.974027 + 7 5.974027 + 8 7.986328 + 9 7.986328 + + 0.3333333E+00 0.0000000E+00 0.0000000E+00 0.4444444E+00 + 1 -31.819277 + 2 -31.322999 + 3 -31.105684 + 4 2.193081 + 5 4.784864 + 6 5.839340 + 7 7.833446 + 8 8.202781 + 9 8.589551 + + 0.3333333E+00 0.3333333E+00 0.0000000E+00 0.2962963E+00 + 1 -31.750021 + 2 -31.750021 + 3 -31.217560 + 4 3.978315 + 5 4.708263 + 6 4.708263 + 7 8.262522 + 8 8.262522 + 9 14.771374 + + -0.3333333E+00 0.3333333E+00 0.3333333E+00 0.2222222E+00 + 1 -31.719893 + 2 -31.577292 + 3 -31.577292 + 4 3.383714 + 5 3.756320 + 6 7.355029 + 7 7.355029 + 8 8.411511 + 9 11.054129 diff --git a/python/converters/vasp/test/_plotools/IBZKPT b/python/converters/vasp/test/_plotools/IBZKPT new file mode 100644 index 00000000..e724e052 --- /dev/null +++ b/python/converters/vasp/test/_plotools/IBZKPT @@ -0,0 +1,7 @@ +Automatically generated mesh + 4 +Reciprocal lattice + 0.00000000000000 0.00000000000000 0.00000000000000 1 + 0.33333333333333 0.00000000000000 0.00000000000000 12 + 0.33333333333333 0.33333333333333 0.00000000000000 8 + -0.33333333333333 0.33333333333333 0.33333333333333 6 diff --git a/python/converters/vasp/test/_plotools/OUTCAR b/python/converters/vasp/test/_plotools/OUTCAR new file mode 100644 index 00000000..61b740df --- /dev/null +++ b/python/converters/vasp/test/_plotools/OUTCAR @@ -0,0 +1,1835 @@ + vasp.5.3.3 18Dez12 (build Jan 22 2015 14:01:41) complex + + executed on gfortran date 2015.02.19 13:40:40 + running on 1 total cores + distrk: each k-point on 1 cores, 1 groups + distr: one band on NCORES_PER_BAND= 1 cores, 1 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + POTCAR: PAW V_pv 07Sep2000 + POTCAR: PAW V_pv 07Sep2000 + VRHFIN =V: p6 d4 s1 + LEXCH = CA + EATOM = 1323.7742 eV, 97.2947 Ry + + TITEL = PAW V_pv 07Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.700 partial core radius + POMASS = 50.941; ZVAL = 11.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A) + ENMAX = 263.722; ENMIN = 197.791 eV + RCLOC = 1.779 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 598.473 + DEXC = 0.000 + RMAX = 2.359 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.430 radius for radial grids + RDEPT = 1.700 core radius for aug-charge + + Atomic configuration + 8 entries + n l j E occ. + 1 0 0.50 -5334.6266 2.0000 + 2 0 0.50 -595.8619 2.0000 + 2 1 1.50 -498.2253 6.0000 + 3 0 0.50 -66.0397 2.0000 + 3 1 1.50 -40.3980 6.0000 + 3 2 2.50 -2.6339 4.0000 + 4 0 0.50 -4.0393 1.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 1 -40.3979618 23 2.000 + 1 5.4423304 23 2.000 + 2 -2.6338670 23 2.300 + 2 -1.2520253 23 2.300 + 0 -4.0392529 23 2.300 + 0 27.2116520 23 2.300 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 6 + number of lm-projection operators is LMMAX = 18 + + PAW V_pv 07Sep2000 : + energy of atom 1 EATOM=-1323.7742 + kinetic energy error for atom= 0.0058 (will be added to EATOM!!) + + + POSCAR: V SF test + positions in direct lattice + velocities in cartesian coordinates + No initial velocities read in + exchange correlation table for LEXCH = 2 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.000 0.000 0.000- + + LATTYP: Found a body centered cubic cell. + ALAT = 2.9878000000 + + Lattice vectors: + + A1 = ( -1.4939000000, 1.4939000000, 1.4939000000) + A2 = ( 1.4939000000, -1.4939000000, 1.4939000000) + A3 = ( 1.4939000000, 1.4939000000, -1.4939000000) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + body centered cubic supercell. + + + Subroutine GETGRP returns: Found 48 space group operations + (whereof 48 operations were pure point group operations) + out of a pool of 48 trial point group operations. + + +The static configuration has the point symmetry O_h . + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + body centered cubic supercell. + + + Subroutine GETGRP returns: Found 48 space group operations + (whereof 48 operations were pure point group operations) + out of a pool of 48 trial point group operations. + + +The dynamic configuration has the point symmetry O_h . + + + irot : 1 + -------------------------------------------------------------------- + isymop: 1 0 0 + 0 1 0 + 0 0 1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 2 + -------------------------------------------------------------------- + isymop: -1 0 0 + 0 -1 0 + 0 0 -1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 3 + -------------------------------------------------------------------- + isymop: 0 0 1 + 1 0 0 + 0 1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 4 + -------------------------------------------------------------------- + isymop: 0 0 -1 + -1 0 0 + 0 -1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 5 + -------------------------------------------------------------------- + isymop: 0 1 0 + 0 0 1 + 1 0 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 6 + -------------------------------------------------------------------- + isymop: 0 -1 0 + 0 0 -1 + -1 0 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 7 + -------------------------------------------------------------------- + isymop: 0 1 0 + 0 1 -1 + -1 1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 8 + -------------------------------------------------------------------- + isymop: 0 -1 0 + 0 -1 1 + 1 -1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 9 + -------------------------------------------------------------------- + isymop: 1 0 0 + 1 -1 0 + 1 0 -1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 10 + -------------------------------------------------------------------- + isymop: -1 0 0 + -1 1 0 + -1 0 1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 11 + -------------------------------------------------------------------- + isymop: 0 0 1 + -1 0 1 + 0 -1 1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 12 + -------------------------------------------------------------------- + isymop: 0 0 -1 + 1 0 -1 + 0 1 -1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 13 + -------------------------------------------------------------------- + isymop: 0 1 -1 + 1 0 -1 + 0 0 -1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 14 + -------------------------------------------------------------------- + isymop: 0 -1 1 + -1 0 1 + 0 0 1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 15 + -------------------------------------------------------------------- + isymop: 1 -1 0 + 0 -1 1 + 0 -1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 16 + -------------------------------------------------------------------- + isymop: -1 1 0 + 0 1 -1 + 0 1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 17 + -------------------------------------------------------------------- + isymop: -1 0 1 + -1 1 0 + -1 0 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 18 + -------------------------------------------------------------------- + isymop: 1 0 -1 + 1 -1 0 + 1 0 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 19 + -------------------------------------------------------------------- + isymop: 1 0 -1 + 1 0 0 + 1 -1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 20 + -------------------------------------------------------------------- + isymop: -1 0 1 + -1 0 0 + -1 1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 21 + -------------------------------------------------------------------- + isymop: 0 -1 1 + 0 0 1 + -1 0 1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 22 + -------------------------------------------------------------------- + isymop: 0 1 -1 + 0 0 -1 + 1 0 -1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 23 + -------------------------------------------------------------------- + isymop: -1 1 0 + 0 1 0 + 0 1 -1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 24 + -------------------------------------------------------------------- + isymop: 1 -1 0 + 0 -1 0 + 0 -1 1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 25 + -------------------------------------------------------------------- + isymop: 0 0 -1 + 0 1 -1 + 1 0 -1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 26 + -------------------------------------------------------------------- + isymop: 0 0 1 + 0 -1 1 + -1 0 1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 27 + -------------------------------------------------------------------- + isymop: 0 -1 0 + 1 -1 0 + 0 -1 1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 28 + -------------------------------------------------------------------- + isymop: 0 1 0 + -1 1 0 + 0 1 -1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 29 + -------------------------------------------------------------------- + isymop: -1 0 0 + -1 0 1 + -1 1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 30 + -------------------------------------------------------------------- + isymop: 1 0 0 + 1 0 -1 + 1 -1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 31 + -------------------------------------------------------------------- + isymop: 1 -1 0 + 1 0 -1 + 1 0 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 32 + -------------------------------------------------------------------- + isymop: -1 1 0 + -1 0 1 + -1 0 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 33 + -------------------------------------------------------------------- + isymop: -1 0 1 + 0 -1 1 + 0 0 1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 34 + -------------------------------------------------------------------- + isymop: 1 0 -1 + 0 1 -1 + 0 0 -1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 35 + -------------------------------------------------------------------- + isymop: 0 1 -1 + -1 1 0 + 0 1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 36 + -------------------------------------------------------------------- + isymop: 0 -1 1 + 1 -1 0 + 0 -1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 37 + -------------------------------------------------------------------- + isymop: 1 0 -1 + 0 0 -1 + 0 1 -1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 38 + -------------------------------------------------------------------- + isymop: -1 0 1 + 0 0 1 + 0 -1 1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 39 + -------------------------------------------------------------------- + isymop: 0 -1 1 + 0 -1 0 + 1 -1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 40 + -------------------------------------------------------------------- + isymop: 0 1 -1 + 0 1 0 + -1 1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 41 + -------------------------------------------------------------------- + isymop: -1 1 0 + -1 0 0 + -1 0 1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 42 + -------------------------------------------------------------------- + isymop: 1 -1 0 + 1 0 0 + 1 0 -1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 43 + -------------------------------------------------------------------- + isymop: -1 0 0 + 0 0 -1 + 0 -1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 44 + -------------------------------------------------------------------- + isymop: 1 0 0 + 0 0 1 + 0 1 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 45 + -------------------------------------------------------------------- + isymop: 0 -1 0 + -1 0 0 + 0 0 -1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 46 + -------------------------------------------------------------------- + isymop: 0 1 0 + 1 0 0 + 0 0 1 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 47 + -------------------------------------------------------------------- + isymop: 0 0 -1 + 0 -1 0 + -1 0 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + irot : 48 + -------------------------------------------------------------------- + isymop: 0 0 1 + 0 1 0 + 1 0 0 + + gtrans: 0.0000000 0.0000000 0.0000000 + + ptrans: 0.0000000 0.0000000 0.0000000 + rotmap: + ( 1-> 1) + + + KPOINTS: k-points + +Automatic generation of k-mesh. +Space group operators: + irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z + 1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 -1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000 + 4 -1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000 + 5 1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000 + 6 -1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000 + 7 1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 + 8 -1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 + 9 1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000 + 10 -1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000 + 11 1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 + 12 -1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 + 13 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 14 -1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 15 1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000 + 16 -1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000 + 17 1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000 + 18 -1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000 + 19 1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 20 -1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 21 1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 22 -1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 23 1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 + 24 -1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 + 25 1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000 + 26 -1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000 + 27 1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000 + 28 -1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000 + 29 1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 30 -1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 31 1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 + 32 -1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 + 33 1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000 + 34 -1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000 + 35 1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 36 -1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 37 1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000 + 38 -1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000 + 39 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 + 40 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 + 41 1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000 + 42 -1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000 + 43 1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000 + 44 -1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000 + 45 1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000 + 46 -1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000 + 47 1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 + 48 -1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 + + Subroutine IBZKPT returns following result: + =========================================== + + Found 4 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.333333 0.000000 0.000000 12.000000 + 0.333333 0.333333 0.000000 8.000000 + -0.333333 0.333333 0.333333 6.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.000000 0.333333 0.333333 12.000000 + 0.333333 0.333333 0.666667 8.000000 + 0.666667 -0.000000 -0.000000 6.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 9 + number of dos NEDOS = 301 number of ions NIONS = 1 + non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 + total plane-waves NPLWV = 8000 + max r-space proj IRMAX = 1 max aug-charges IRDMAX= 135207 + dimension x,y,z NGX = 20 NGY = 20 NGZ = 20 + dimension x,y,z NGXF= 40 NGYF= 40 NGZF= 40 + support grid NGXF= 80 NGYF= 80 NGZF= 80 + ions per type = 1 + NGX,Y,Z is equivalent to a cutoff of 12.85, 12.85, 12.85 a.u. + NGXF,Y,Z is equivalent to a cutoff of 25.70, 25.70, 25.70 a.u. + + + I would recommend the setting: + dimension x,y,z NGX = 19 NGY = 19 NGZ = 19 + SYSTEM = V + POSCAR = V SF test + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = accura normal or accurate (medium, high low for compatibility) + ISTART = 1 job : 0-new 1-cont 2-samecut + ICHARG = 1 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + METAGGA= F non-selfconsistent MetaGGA calc. + + Electronic Relaxation 1 + ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 4.72 4.72 4.72*2*pi/ulx,y,z + ENINI = 500.0 initial cutoff + ENAUG = 598.5 eV augmentation charge cutoff + NELM = 100; NELMIN= 5; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-05 stopping-criterion for ELM + LREAL = F real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = 0.00000 + Ionic relaxation + EDIFFG = 0.1E-04 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 2 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.153E-27a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 16.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 50.94 + Ionic Valenz + ZVAL = 11.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 + virtual crystal weights + VCA = 1.00 + NELECT = 11.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 2; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 68 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= T optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.28E-07 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 13.34 90.00 + Fermi-wavevector in a.u.,A,eV,Ry = 1.535315 2.901325 32.071552 2.357193 + Thomas-Fermi vector in A = 2.642121 + + Write flags + LWAVE = T write WAVECAR + LCHARG = T write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 10 0 simple, 1 ext, 2 COOP (PROOUT) + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 2 internal setting for exchange type + VOSKOWN= 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + LINTERFAST= F fast interpolation + KINTER = 0 interpolate to denser k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = 0.100 relaxation time in fs + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + RMM-DIIS sequential band-by-band and + variant of blocked Davidson during initial phase + perform sub-space diagonalisation + before iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 3 + reciprocal scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use of overlap-Matrix (Vanderbilt PP) + Methfessel and Paxton Order N= 2 SIGMA = 0.10 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 500.00 + volume of cell : 13.34 + direct lattice vectors reciprocal lattice vectors + -1.493900000 1.493900000 1.493900000 0.000000000 0.334694424 0.334694424 + 1.493900000 -1.493900000 1.493900000 0.334694424 0.000000000 0.334694424 + 1.493900000 1.493900000 -1.493900000 0.334694424 0.334694424 0.000000000 + + length of vectors + 2.587510701 2.587510701 2.587510701 0.473329394 0.473329394 0.473329394 + + + + old parameters found on file WAVECAR: + energy-cutoff : 500.00 + volume of cell : 13.34 + direct lattice vectors reciprocal lattice vectors + -1.493900000 1.493900000 1.493900000 0.000000000 0.334694424 0.334694424 + 1.493900000 -1.493900000 1.493900000 0.334694424 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0.3333 0.0000 plane waves: 333 + k-point 4 : -0.3333 0.3333 0.3333 plane waves: 334 + + maximum and minimum number of plane-waves per node : 350 321 + + maximum number of plane-waves: 350 + maximum index in each direction: + IXMAX= 5 IYMAX= 4 IZMAX= 4 + IXMIN= -5 IYMIN= -5 IZMIN= -5 + + WARNING: aliasing errors must be expected set NGX to 22 to avoid them + NGY is ok and might be reduce to 20 + NGZ is ok and might be reduce to 20 + aliasing errors are usually negligible using standard VASP settings + and one can safely disregard these warnings + + serial 3D FFT for wavefunctions + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP on root node 43541. kBytes +======================================================================== + + base : 30000. kBytes + nonl-proj : 207. kBytes + fftplans : 9608. kBytes + grid : 3500. kBytes + one-center: 15. kBytes + wavefun : 211. kBytes + + Broyden mixing: mesh for mixing (old mesh) + NGX = 9 NGY = 9 NGZ = 9 + (NGX = 40 NGY = 40 NGZ = 40) + gives a total of 729 points + + initial charge density was supplied: + number of electron 11.0000001 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for augmentation-charges 131019 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.747 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD executed in parallel + FEWALD: cpu time 0.02: real time 0.00 + + +----------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.08: real time 0.01 + SETDIJ: cpu time 0.43: real time 0.05 + EDDAV: cpu time 0.28: real time 0.04 + DOS: cpu time 0.00: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.80: real time 0.10 + + eigenvalue-minimisations : 72 + total energy-change (2. order) :-0.3607050E+01 (-0.1329591E+03) + number of electron 11.0000001 magnetization + augmentation part 11.0000001 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 101.92704955 + Ewald energy TEWEN = -1061.13304792 + -1/2 Hartree DENC = -255.69199547 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 28.52081228 + PAW double counting = 1565.45123275 -1547.56812874 + entropy T*S EENTRO = -0.00527157 + eigenvalues EBANDS = -158.87611961 + atomic energy EATOM = 1323.76841912 + --------------------------------------------------- + free energy TOTEN = -3.60704961 eV + + energy without entropy = -3.60177804 energy(sigma->0) = -3.60573172 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 0.28: real time 0.03 + DOS: cpu time 0.00: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.28: real time 0.04 + + eigenvalue-minimisations : 73 + total energy-change (2. order) :-0.6251543E+01 (-0.5022761E+01) + number of electron 11.0000001 magnetization + augmentation part 11.0000001 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 101.92704955 + Ewald energy TEWEN = -1061.13304792 + -1/2 Hartree DENC = -255.69199547 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 28.52081228 + PAW double counting = 1565.45123275 -1547.56812874 + entropy T*S EENTRO = -0.00933688 + eigenvalues EBANDS = -165.12359716 + atomic energy EATOM = 1323.76841912 + --------------------------------------------------- + free energy TOTEN = -9.85859248 eV + + energy without entropy = -9.84925560 energy(sigma->0) = -9.85625826 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 0.24: real time 0.03 + DOS: cpu time 0.00: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.25: real time 0.03 + + eigenvalue-minimisations : 63 + total energy-change (2. order) :-0.1916239E+00 (-0.1867081E+00) + number of electron 11.0000001 magnetization + augmentation part 11.0000001 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 101.92704955 + Ewald energy TEWEN = -1061.13304792 + -1/2 Hartree DENC = -255.69199547 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 28.52081228 + PAW double counting = 1565.45123275 -1547.56812874 + entropy T*S EENTRO = -0.00933676 + eigenvalues EBANDS = -165.31522114 + atomic energy EATOM = 1323.76841912 + --------------------------------------------------- + free energy TOTEN = -10.05021634 eV + + energy without entropy = -10.04087958 energy(sigma->0) = -10.04788215 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 0.22: real time 0.03 + DOS: cpu time 0.00: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.22: real time 0.03 + + eigenvalue-minimisations : 63 + total energy-change (2. order) :-0.6464665E-03 (-0.6462300E-03) + number of electron 11.0000001 magnetization + augmentation part 11.0000001 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 101.92704955 + Ewald energy TEWEN = -1061.13304792 + -1/2 Hartree DENC = -255.69199547 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 28.52081228 + PAW double counting = 1565.45123275 -1547.56812874 + entropy T*S EENTRO = -0.00933676 + eigenvalues EBANDS = -165.31586761 + atomic energy EATOM = 1323.76841912 + --------------------------------------------------- + free energy TOTEN = -10.05086281 eV + + energy without entropy = -10.04152605 energy(sigma->0) = -10.04852862 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 0.19: real time 0.02 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.33: real time 0.04 + MIXING: cpu time 0.01: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.54: real time 0.07 + + eigenvalue-minimisations : 62 + total energy-change (2. order) :-0.4900846E-05 (-0.4901315E-05) + number of electron 11.0000001 magnetization + augmentation part 4.5843479 magnetization + + Broyden mixing: + rms(total) = 0.38931E+00 rms(broyden)= 0.38713E+00 + rms(prec ) = 0.77935E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 101.92704955 + Ewald energy TEWEN = -1061.13304792 + -1/2 Hartree DENC = -255.69199547 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 28.52081228 + PAW double counting = 1565.45123275 -1547.56812874 + entropy T*S EENTRO = -0.00933676 + eigenvalues EBANDS = -165.31587251 + atomic energy EATOM = 1323.76841912 + --------------------------------------------------- + free energy TOTEN = -10.05086771 eV + + energy without entropy = -10.04153095 energy(sigma->0) = -10.04853352 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.06: real time 0.01 + SETDIJ: cpu time 0.30: real time 0.04 + EDDIAG: cpu time 0.06: real time 0.01 + RMM-DIIS: cpu time 0.25: real time 0.03 + ORTHCH: cpu time 0.00: real time 0.00 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.32: real time 0.04 + MIXING: cpu time 0.01: real time 0.00 + -------------------------------------------- + LOOP: cpu time 1.00: real time 0.13 + + eigenvalue-minimisations : 72 + total energy-change (2. order) : 0.4542073E-01 (-0.1028885E-01) + number of electron 11.0000001 magnetization + augmentation part 4.6333393 magnetization + + Broyden mixing: + rms(total) = 0.32511E+00 rms(broyden)= 0.32500E+00 + rms(prec ) = 0.44839E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8427 + 1.8427 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 101.92704955 + Ewald energy TEWEN = -1061.13304792 + -1/2 Hartree DENC = -251.49903640 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 28.31112760 + PAW double counting = 1512.01533700 -1494.93514383 + entropy T*S EENTRO = -0.00953603 + eigenvalues EBANDS = -168.45061607 + atomic energy EATOM = 1323.76841912 + --------------------------------------------------- + free energy TOTEN = -10.00544698 eV + + energy without entropy = -9.99591095 energy(sigma->0) = -10.00306297 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.06: real time 0.01 + SETDIJ: cpu time 0.30: real time 0.04 + EDDIAG: cpu time 0.06: real time 0.01 + RMM-DIIS: cpu time 0.20: real time 0.03 + ORTHCH: cpu time 0.00: real time 0.00 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.32: real time 0.04 + MIXING: cpu time 0.01: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.96: real time 0.12 + + eigenvalue-minimisations : 73 + total energy-change (2. order) : 0.7787893E-02 (-0.2217404E-02) + number of electron 11.0000001 magnetization + augmentation part 4.6454380 magnetization + + Broyden mixing: + rms(total) = 0.13806E+00 rms(broyden)= 0.13805E+00 + rms(prec ) = 0.17948E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.7677 + 1.1386 2.3968 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 101.92704955 + Ewald energy TEWEN = -1061.13304792 + -1/2 Hartree DENC = -250.12922671 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 28.24893659 + PAW double counting = 1442.02679998 -1425.54475140 + entropy T*S EENTRO = -0.00854256 + eigenvalues EBANDS = -169.15329574 + atomic energy EATOM = 1323.76841912 + --------------------------------------------------- + free energy TOTEN = -9.99765908 eV + + energy without entropy = -9.98911652 energy(sigma->0) = -9.99552344 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.06: real time 0.01 + SETDIJ: cpu time 0.30: real time 0.04 + EDDIAG: cpu time 0.06: real time 0.01 + RMM-DIIS: cpu time 0.20: real time 0.03 + ORTHCH: cpu time 0.00: real time 0.00 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.32: real time 0.04 + MIXING: cpu time 0.01: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.96: real time 0.12 + + eigenvalue-minimisations : 72 + total energy-change (2. order) : 0.1892672E-02 (-0.1258810E-03) + number of electron 11.0000001 magnetization + augmentation part 4.6417685 magnetization + + Broyden mixing: + rms(total) = 0.59290E-02 rms(broyden)= 0.59288E-02 + rms(prec ) = 0.11437E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5800 + 2.4981 1.1209 1.1209 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 101.92704955 + Ewald energy TEWEN = -1061.13304792 + -1/2 Hartree DENC = -250.12072559 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 28.25453040 + PAW double counting = 1402.39780367 -1386.19164756 + entropy T*S EENTRO = -0.00851326 + eigenvalues EBANDS = -168.88963481 + atomic energy EATOM = 1323.76841912 + --------------------------------------------------- + free energy TOTEN = -9.99576641 eV + + energy without entropy = -9.98725315 energy(sigma->0) = -9.99363810 + + +-------------------------------------------------------------------------------------------------------- + + + + +----------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.06: real time 0.01 + SETDIJ: cpu time 0.30: real time 0.04 + EDDIAG: cpu time 0.06: real time 0.01 + RMM-DIIS: cpu time 0.22: real time 0.03 + ORTHCH: cpu time 0.00: real time 0.00 + DOS: cpu time 0.00: real time 0.00 + CHARGE: cpu time 0.32: real time 0.04 + MIXING: cpu time 0.01: real time 0.00 + -------------------------------------------- + LOOP: cpu time 0.97: real time 0.12 + + eigenvalue-minimisations : 77 + total energy-change (2. order) : 0.6248862E-05 (-0.4989408E-05) + number of electron 11.0000001 magnetization + augmentation part 4.6422488 magnetization + + Broyden mixing: + rms(total) = 0.20071E-02 rms(broyden)= 0.20069E-02 + rms(prec ) = 0.30073E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8246 + 1.0381 1.1221 2.5086 2.6297 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + 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0.000 0.000 -0.000 0.000 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + + + + total charge + +# of ion s p d tot +---------------------------------------- + 1 0.363 6.264 3.055 9.683 + + CHARGE: cpu time 0.32: real time 0.04 + FORLOC: cpu time 0.01: real time 0.00 + FORNL : cpu time 1.73: real time 0.22 + STRESS: cpu time 0.63: real time 0.63 + FORCOR: cpu time 0.01: real time 0.01 + FORHAR: cpu time 0.01: real time 0.01 + MIXING: cpu time 0.00: real time 0.00 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 101.92705 101.92705 101.92705 + Ewald -353.71100 -353.71100 -353.71100 0.00000 0.00000 -0.00000 + Hartree 83.36698 83.36698 83.36698 -0.00000 -0.00000 -0.00000 + E(xc) -58.96320 -58.96320 -58.96320 -0.00000 -0.00000 -0.00000 + Local 115.39901 115.39901 115.39901 -0.00000 -0.00000 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2.587510701 2.587510701 2.587510701 0.473329394 0.473329394 0.473329394 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + -.107E-13 -.450E-14 -.881E-15 0.113E-14 -.213E-14 -.237E-14 -.258E-25 0.388E-25 -.517E-25 -.206E-13 -.136E-13 0.301E-13 + ----------------------------------------------------------------------------------------------- + -.107E-13 -.450E-14 -.881E-15 0.113E-14 -.213E-14 -.237E-14 -.258E-25 0.388E-25 -.517E-25 -.206E-13 -.136E-13 0.301E-13 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -9.99576244 eV + + energy without entropy= -9.98730362 energy(sigma->0) = -9.99364773 + + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.04: real time 0.04 + + +-------------------------------------------------------------------------------------------------------- + + + writing wavefunctions + LOOP+: cpu time 10.33: real time 1.98 + 4ORBIT: cpu time 0.00: real time 0.00 + Writing non-normalized projected localized orbitals... +# of ions: 1 # of spin-components 1 # of k-points: 4 # of bands: 9 + + + + + total charge + +# of ion s p d tot +---------------------------------------- + 1 0.363 6.264 3.055 9.683 + + + total amount of memory used by VASP on root node 43541. kBytes +======================================================================== + + base : 30000. kBytes + nonl-proj : 207. kBytes + fftplans : 9608. kBytes + grid : 3500. kBytes + one-center: 15. kBytes + wavefun : 211. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 10.817 + User time (sec): 10.433 + System time (sec): 0.384 + Elapsed time (sec): 2.459 + + Maximum memory used (kb): 73516. + Average memory used (kb): 0. + + Minor page faults: 26599 + Major page faults: 0 + Voluntary context switches: 156 diff --git a/python/converters/vasp/test/_plotools/PLOCAR b/python/converters/vasp/test/_plotools/PLOCAR new file mode 100644 index 0000000000000000000000000000000000000000..2d6c7af3994b0b8714083e18ba97fcb7adf751e8 GIT binary patch literal 2768 zcmYjS4KS2>7~e&<^3ka!HA?A_kD-#USo>Bk)wn~$O=lQsno?4nx|9;Fom39Fl&dTw 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-1.38848431e-02 4.53909162e-03 2.95736883e-01 + 4.02728377e-02] + [ -2.14321077e-09 -1.97357976e-01 -4.31946315e-02 4.02728377e-02 + 2.35328545e-01]]]] diff --git a/python/converters/vasp/test/_plotools/example.cfg b/python/converters/vasp/test/_plotools/example.cfg new file mode 100644 index 00000000..6158ea30 --- /dev/null +++ b/python/converters/vasp/test/_plotools/example.cfg @@ -0,0 +1,8 @@ + +[Shell 1] +LSHELL = 2 +IONS = 1 +EMIN = -15.0 +EMAX = 5.0 + + diff --git a/python/converters/vasp/test/_plotools/mytest.py b/python/converters/vasp/test/_plotools/mytest.py new file mode 100644 index 00000000..38f0689e --- /dev/null +++ b/python/converters/vasp/test/_plotools/mytest.py @@ -0,0 +1,56 @@ +r""" +Module defining a custom TestCase with extra functionality. +""" + +import unittest +import numpy as np +import difflib + +class MyTestCase(unittest.TestCase): + """ + Custom TestCase class supporting additional equality checks: + - numpy array equality + - file equality + """ + def __init__(self, *args, **kwargs): + """ + Initializes a custom equality function for comparing numpy arrays. + """ + super(MyTestCase, self).__init__(*args, **kwargs) + self.addTypeEqualityFunc(np.ndarray, self.is_arrays_equal) + + def is_arrays_equal(self, arr1, arr2, msg=None): + """ + Raises self.failureException is arrays arr1 and arr2 + are not equal. + """ + if not np.allclose(arr1, arr2): + raise self.failureException(msg) + + def assertFileEqual(self, file1, file2): + """ + Compares two files using difflib. + Empty lines are ignored. + Files are assumed to be relatively small; + the data is truncated for files larger than MAX_SIZE bytes. + """ + MAX_SIZE = 100000 + with open(file1, 'r') as f1: + str1 = f1.read(MAX_SIZE) + with open(file2, 'r') as f2: + str2 = f2.read(MAX_SIZE) +# +# Make a diff +# +# Remove empty lines + lstr1 = filter(lambda s: s.strip() != '', str1.splitlines(True)) + lstr2 = filter(lambda s: s.strip() != '', str2.splitlines(True)) +# diff + delta = difflib.unified_diff(lstr1, lstr2) +# combine delta's to a string + diff = ''.join(delta) +# if 'diff' is non-empty, files are different + if diff: + return self.fail("Files '%s' and '%s' differ"%(file1, file2)) + + diff --git a/python/converters/vasp/test/_plotools/projgroups.out b/python/converters/vasp/test/_plotools/projgroups.out new file mode 100644 index 00000000..622fe2b8 --- /dev/null +++ b/python/converters/vasp/test/_plotools/projgroups.out @@ -0,0 +1,115 @@ +pars: {'normalize': True, 'index': '1', 'emin': -15.0, 'emax': 5.0, 'normion': False, 'shells': [0]} +3 8 + 1 (2.5198055198e-08+0j) + 2 (2.51956215891e-08+0j) + 3 (-1.39707700703e-12+0j) + 4 (2.51956464581e-08+0j) + 5 (-9.58669992349e-14+0j) + 1 (0.423249542713+0j) + 2 (0.441459685564+0j) + 3 (5.45383349593e-10+0j) + 4 (0.441459536552+0j) + 5 (-5.07696386694e-15+0j) + 1 (-0.624317586422+0j) + 2 (0.299283236265+0j) + 3 (3.00651912255e-08+0j) + 4 (0.299281418324+0j) + 5 (-5.44629513472e-14+0j) + 1 (-2.9753928743e-07+0j) + 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(-0.42577791214+0j) + 4 (-6.95880419954e-09+0j) + 5 (-0.245822981+0j) + 1 (0.368288576603+0j) + 2 (1.67113629601e-08+0j) + 3 (-1.44080747333e-10+0j) + 4 (0.365979760885+0j) + 5 (1.25375620996e-09+0j) + 1 (0.365983724594+0j) + 2 (-2.74820233237e-09+0j) + 3 (1.77222470032e-09+0j) + 4 (-0.368292748928+0j) + 5 (7.90098320103e-10+0j) + 1 (-3.99936368467e-08+0j) + 2 (0.546248733997+0j) + 3 (-2.91795543284e-09+0j) + 4 (-2.16134438347e-07+0j) + 5 (1.55786352707e-08+0j) diff --git a/python/converters/vasp/test/_plotools/projortho.out b/python/converters/vasp/test/_plotools/projortho.out new file mode 100644 index 00000000..622fe2b8 --- /dev/null +++ b/python/converters/vasp/test/_plotools/projortho.out @@ -0,0 +1,115 @@ +pars: {'normalize': True, 'index': '1', 'emin': -15.0, 'emax': 5.0, 'normion': False, 'shells': [0]} +3 8 + 1 (2.5198055198e-08+0j) + 2 (2.51956215891e-08+0j) + 3 (-1.39707700703e-12+0j) + 4 (2.51956464581e-08+0j) + 5 (-9.58669992349e-14+0j) + 1 (0.423249542713+0j) + 2 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4 (0.241537734866+0j) + 5 (-0.421558618546+0j) +3 7 + 1 (7.91286647317e-10+0j) + 2 (3.03037844818e-10+0j) + 3 (0.204362645745+0j) + 4 (4.89190632447e-10+0j) + 5 (-0.353966474533+0j) + 1 (9.13699960137e-09+0j) + 2 (1.0438577086e-10+0j) + 3 (-0.42577791214+0j) + 4 (-6.95880419954e-09+0j) + 5 (-0.245822981+0j) + 1 (0.368288576603+0j) + 2 (1.67113629601e-08+0j) + 3 (-1.44080747333e-10+0j) + 4 (0.365979760885+0j) + 5 (1.25375620996e-09+0j) + 1 (0.365983724594+0j) + 2 (-2.74820233237e-09+0j) + 3 (1.77222470032e-09+0j) + 4 (-0.368292748928+0j) + 5 (7.90098320103e-10+0j) + 1 (-3.99936368467e-08+0j) + 2 (0.546248733997+0j) + 3 (-2.91795543284e-09+0j) + 4 (-2.16134438347e-07+0j) + 5 (1.55786352707e-08+0j) diff --git a/python/converters/vasp/test/_plotools/projshells.out b/python/converters/vasp/test/_plotools/projshells.out new file mode 100644 index 00000000..1368195d --- /dev/null +++ b/python/converters/vasp/test/_plotools/projshells.out @@ -0,0 +1,115 @@ +pars: {'ion_list': array([0]), 'user_index': 1, 'lshell': 2} +3 8 + 1 (2.5198055198e-08+0j) + 2 (2.51956215891e-08+0j) + 3 (-1.39707700703e-12+0j) + 4 (2.51956464581e-08+0j) + 5 (-9.58669992349e-14+0j) + 1 (0.423249542713+0j) + 2 (0.441459685564+0j) + 3 (5.45383349593e-10+0j) + 4 (0.441459536552+0j) + 5 (-5.07696386694e-15+0j) + 1 (-0.624317586422+0j) + 2 (0.299283236265+0j) + 3 (3.00651912255e-08+0j) + 4 (0.299281418324+0j) + 5 (-5.44629513472e-14+0j) + 1 (-2.9753928743e-07+0j) + 2 (-0.495364636183+0j) + 3 (1.61749496311e-14+0j) + 4 (0.495365083218+0j) + 5 (2.86656725024e-08+0j) + 1 (2.31630860326e-12+0j) + 2 (-2.07712407274e-08+0j) + 3 (6.79555596435e-05+0j) + 4 (2.07689296872e-08+0j) + 5 (-0.686951518059+0j) + 1 (-2.55608547661e-08+0j) + 2 (1.27339729872e-08+0j) + 3 (-0.749936163425+0j) + 4 (1.27377095538e-08+0j) + 5 (-6.18639533059e-05+0j) +3 8 + 1 (-7.42354511196e-10+0j) + 2 (-0.407458901405+0j) + 3 (-0.132825627923+0j) + 4 (-1.12258624618e-09+0j) + 5 (0.230060741305+0j) + 1 (-0.529840826988+0j) + 2 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(3.36705625159e-07+0j) + 1 (0.159106343985+0j) + 2 (0.0795532241464+0j) + 3 (-0.240490317345+0j) + 4 (0.0795530825853+0j) + 5 (1.18692518924e-07+0j) + 1 (3.98122104173e-08+0j) + 2 (-0.241537705064+0j) + 3 (-6.01558127755e-08+0j) + 4 (0.241537734866+0j) + 5 (-0.421558618546+0j) +3 7 + 1 (7.91286647317e-10+0j) + 2 (3.03037844818e-10+0j) + 3 (0.204362645745+0j) + 4 (4.89190632447e-10+0j) + 5 (-0.353966474533+0j) + 1 (9.13699960137e-09+0j) + 2 (1.0438577086e-10+0j) + 3 (-0.42577791214+0j) + 4 (-6.95880419954e-09+0j) + 5 (-0.245822981+0j) + 1 (0.368288576603+0j) + 2 (1.67113629601e-08+0j) + 3 (-1.44080747333e-10+0j) + 4 (0.365979760885+0j) + 5 (1.25375620996e-09+0j) + 1 (0.365983724594+0j) + 2 (-2.74820233237e-09+0j) + 3 (1.77222470032e-09+0j) + 4 (-0.368292748928+0j) + 5 (7.90098320103e-10+0j) + 1 (-3.99936368467e-08+0j) + 2 (0.546248733997+0j) + 3 (-2.91795543284e-09+0j) + 4 (-2.16134438347e-07+0j) + 5 (1.55786352707e-08+0j) diff --git a/python/converters/vasp/test/_plotools/runtest.sh b/python/converters/vasp/test/_plotools/runtest.sh new file mode 100755 index 00000000..9b7bd8ca --- /dev/null +++ b/python/converters/vasp/test/_plotools/runtest.sh @@ -0,0 +1 @@ +PYTHONPATH=../../python:../../c:$PYTHONPATH python $1 diff --git a/python/converters/vasp/test/_plotools/test_consistency.py b/python/converters/vasp/test/_plotools/test_consistency.py new file mode 100644 index 00000000..eeac9961 --- /dev/null +++ b/python/converters/vasp/test/_plotools/test_consistency.py @@ -0,0 +1,34 @@ + +import vaspio +from inpconf import ConfigParameters +import mytest + +################################################################################ +# +# TestDataConsistency +# +################################################################################ +class TestDataConsistency(mytest.MyTestCase): + """ + Function: + + def read_plocar(filename) + + Scenarios: + + - **if** file PLOCAR does not exist **raise** IOError + - **if** PLOCAR is truncated **raise** IOError + - **if** the precision flag is not 4 or 8 **raise** ValueError + - **if** PLOCAR with prec=8 is read **compare** the output + - **if** PLOCAR with prec=4 is read **compare** the output + """ +# Scenario 1 + def test_example(self): + conf_file = 'example.cfg' + pars = ConfigParameters(conf_file) + pars.parse_input() + vasp_data = vaspio.VaspData('./') + + print pars.shells + print pars.groups + diff --git a/python/converters/vasp/test/_plotools/test_plotools.py b/python/converters/vasp/test/_plotools/test_plotools.py new file mode 100644 index 00000000..c26da112 --- /dev/null +++ b/python/converters/vasp/test/_plotools/test_plotools.py @@ -0,0 +1,10 @@ +r""" +Test suite for module `plotools`. +""" +import unittest + +if __name__ == '__main__': + suite = unittest.TestLoader().discover('./') +# unittest.TextTestRunner(verbosity=2, buffer=True).run(suite) + unittest.TextTestRunner(verbosity=2, buffer=False).run(suite) + diff --git a/python/converters/vasp/test/_plotools/test_projgroups.py b/python/converters/vasp/test/_plotools/test_projgroups.py new file mode 100644 index 00000000..de238537 --- /dev/null +++ b/python/converters/vasp/test/_plotools/test_projgroups.py @@ -0,0 +1,79 @@ + +import numpy as np +import vaspio +from inpconf import ConfigParameters +from plotools import ProjectorShell, ProjectorGroup +import mytest + +################################################################################ +# +# TestProjectorGroup +# +################################################################################ +class TestProjectorGroup(mytest.MyTestCase): + """ + Class: + + ProjectorGroup(sh_pars, proj_raw) + + Scenarios: + - test output for a correct input + - test the output of 'orthogonalization()' (sanity check) + """ + def setUp(self): + conf_file = 'example.cfg' + self.pars = ConfigParameters(conf_file) + self.pars.parse_input() + self.vasp_data = vaspio.VaspData('./') + + efermi = self.vasp_data.doscar.efermi + eigvals = self.vasp_data.eigenval.eigs - efermi + + self.shells = [ProjectorShell(self.pars.shells[0], self.vasp_data.plocar.plo)] + self.proj_gr = ProjectorGroup(self.pars.groups[0], self.shells, eigvals) + +# Scenario 1 + def test_example(self): +# proj_sh.select_projectors(ib_win, nb_min, nb_max) +# + testout = 'projgroups.out.test' + nion, ns, nk, nlm, nbtot = self.proj_gr.shells[0].proj_win.shape + with open(testout, 'wt') as f: + f.write("pars: %s\n"%(self.pars.groups[0])) + for ion in xrange(nion): + for isp in xrange(ns): + for ik in xrange(nk): + ib1 = self.proj_gr.ib_win[ik, 0, 0] + ib2 = self.proj_gr.ib_win[ik, 0, 1] + f.write("%i %i\n"%(ib1, ib2)) + ib1w = ib1 - self.proj_gr.nb_min + ib2w = ib2 - self.proj_gr.nb_min + 1 + for ib in xrange(ib1w, ib2w): + for ilm in xrange(nlm): + p = self.proj_gr.shells[0].proj_win[ion, isp, ik, ilm, ib] + f.write("%5i %s\n"%(ilm+1, p)) + +# Scenario 2 + def test_ortho(self): + self.proj_gr.orthogonalize() + + testout = 'projortho.out.test' + nion, ns, nk, nlm, nbtot = self.proj_gr.shells[0].proj_win.shape + with open(testout, 'wt') as f: + f.write("pars: %s\n"%(self.pars.groups[0])) + for ion in xrange(nion): + for isp in xrange(ns): + for ik in xrange(nk): + ib1 = self.proj_gr.ib_win[ik, 0, 0] + ib2 = self.proj_gr.ib_win[ik, 0, 1] + f.write("%i %i\n"%(ib1, ib2)) + ib1w = ib1 - self.proj_gr.nb_min + ib2w = ib2 - self.proj_gr.nb_min + 1 + for ib in xrange(ib1w, ib2w): + for ilm in xrange(nlm): + p = self.proj_gr.shells[0].proj_win[ion, isp, ik, ilm, ib] + f.write("%5i %s\n"%(ilm+1, p)) + + expected_file = 'projortho.out' + self.assertFileEqual(testout, expected_file) + diff --git a/python/converters/vasp/test/_plotools/test_projshells.py b/python/converters/vasp/test/_plotools/test_projshells.py new file mode 100644 index 00000000..c78bd7f5 --- /dev/null +++ b/python/converters/vasp/test/_plotools/test_projshells.py @@ -0,0 +1,86 @@ + +import numpy as np +import vaspio +import elstruct +from inpconf import ConfigParameters +from plotools import select_bands, ProjectorShell +import mytest + +################################################################################ +# +# TestProjectorShell +# +################################################################################ +class TestProjectorShell(mytest.MyTestCase): + """ + Class: + + ProjectorShell(sh_pars, proj_raw) + + Scenarios: + - compare output for a correct input + - test density matrix + """ +# Scenario 1 + def test_example(self): + conf_file = 'example.cfg' + pars = ConfigParameters(conf_file) + pars.parse_input() + vasp_data = vaspio.VaspData('./') + + efermi = vasp_data.doscar.efermi + eigvals = vasp_data.eigenval.eigs - efermi + emin = pars.groups[0]['emin'] + emax = pars.groups[0]['emax'] + ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax) + + proj_sh = ProjectorShell(pars.shells[0], vasp_data.plocar.plo) + + proj_sh.select_projectors(ib_win, nb_min, nb_max) + + testout = 'projshells.out.test' + nion, ns, nk, nlm, nbtot = proj_sh.proj_win.shape + with open(testout, 'wt') as f: + f.write("pars: %s\n"%(pars.shells[0])) + for ion in xrange(nion): + for isp in xrange(ns): + for ik in xrange(nk): + ib1 = ib_win[ik, 0, 0] + ib2 = ib_win[ik, 0, 1] + f.write("%i %i\n"%(ib1, ib2)) + for ib in xrange(ib2 - nb_min + 1): + for ilm in xrange(nlm): + p = proj_sh.proj_win[ion, isp, ik, ilm, ib] + f.write("%5i %s\n"%(ilm+1, p)) + + expected_file = 'projshells.out' + self.assertFileEqual(testout, expected_file) + +# Scenario 2 + def test_dens_mat(self): + conf_file = 'example.cfg' + pars = ConfigParameters(conf_file) + pars.parse_input() + vasp_data = vaspio.VaspData('./') + el_struct = elstruct.ElectronicStructure(vasp_data) + + efermi = el_struct.efermi + eigvals = el_struct.eigvals - efermi + emin = pars.groups[0]['emin'] + emax = pars.groups[0]['emax'] + ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax) + + proj_sh = ProjectorShell(pars.shells[0], vasp_data.plocar.plo) + + proj_sh.select_projectors(ib_win, nb_min, nb_max) + + dens_mat = proj_sh.density_matrix(el_struct) + print dens_mat + + testout = 'densmat.out.test' + with open(testout, 'wt') as f: + f.write("density matrix: %s\n"%(dens_mat)) + + expected_file = 'densmat.out' + self.assertFileEqual(testout, expected_file) + diff --git a/python/converters/vasp/test/_plotools/test_select_bands.py b/python/converters/vasp/test/_plotools/test_select_bands.py new file mode 100644 index 00000000..75dd399d --- /dev/null +++ b/python/converters/vasp/test/_plotools/test_select_bands.py @@ -0,0 +1,73 @@ + +import numpy as np +import vaspio +from inpconf import ConfigParameters +from plotools import select_bands +import mytest + +################################################################################ +# +# TestSelectBands +# +################################################################################ +class TestSelectBands(mytest.MyTestCase): + """ + Function: + + def select_bands(eigvals, emin, emax) + + Scenarios: + - compare output for a correct input + - **if** emin > max(eigvals) **raise** Exception + - **if** emax > min(eigvals) **raise** Exception + """ +# Scenario 1 + def test_example(self): + conf_file = 'example.cfg' + pars = ConfigParameters(conf_file) + pars.parse_input() + vasp_data = vaspio.VaspData('./') + + efermi = vasp_data.doscar.efermi + eigvals = vasp_data.eigenval.eigs - efermi + emin = pars.groups[0]['emin'] + emax = pars.groups[0]['emax'] + ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax) + + nb_min_exp = 3 + nb_max_exp = 8 + ib_win_exp = np.array([[[3, 8]], [[3, 8]], [[3, 7]], [[3, 7]]]) + + self.assertEqual(nb_min, nb_min_exp) + self.assertEqual(nb_max, nb_max_exp) + self.assertEqual(ib_win, ib_win_exp) + +# Scenario 2 + def test_emin_too_large(self): + conf_file = 'example.cfg' + pars = ConfigParameters(conf_file) + pars.parse_input() + vasp_data = vaspio.VaspData('./') + + efermi = vasp_data.doscar.efermi + eigvals = vasp_data.eigenval.eigs - efermi + emin = 20.0 + emax = 25.0 + with self.assertRaisesRegexp(Exception, "Energy window does not overlap"): + ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax) + +# Scenario 3 + def test_emax_too_small(self): + conf_file = 'example.cfg' + pars = ConfigParameters(conf_file) + pars.parse_input() + vasp_data = vaspio.VaspData('./') + + efermi = vasp_data.doscar.efermi + eigvals = vasp_data.eigenval.eigs - efermi + emin = -50.0 + emax = -55.0 + with self.assertRaisesRegexp(Exception, "Energy window does not overlap"): + ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax) + + diff --git a/python/converters/vasp/test/_vaspio/.gitignore b/python/converters/vasp/test/_vaspio/.gitignore new file mode 100644 index 00000000..1ed2bd4a --- /dev/null +++ b/python/converters/vasp/test/_vaspio/.gitignore @@ -0,0 +1,2 @@ +*.pyc +*.test diff --git a/python/converters/vasp/test/_vaspio/DOSCAR.example b/python/converters/vasp/test/_vaspio/DOSCAR.example new file mode 100644 index 00000000..94594e73 --- /dev/null +++ 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0.1713E+01 + 15.051 -0.4263E-14 -0.4647E-01 -0.7831E-01 + 15.222 0.6490E-16 0.7075E-03 0.1192E-02 + 15.393 0.1489E-20 0.1623E-07 0.2734E-07 + 15.563 0.4966E-28 0.5413E-15 0.9122E-15 + 15.734 0.0000E+00 0.0000E+00 0.0000E+00 + 15.905 0.0000E+00 0.0000E+00 0.0000E+00 + 16.076 0.0000E+00 0.0000E+00 0.0000E+00 + 16.247 0.0000E+00 0.0000E+00 0.0000E+00 + 16.418 0.0000E+00 0.0000E+00 0.0000E+00 + 16.588 0.0000E+00 0.0000E+00 0.0000E+00 + 16.759 0.0000E+00 0.0000E+00 0.0000E+00 + 16.930 0.0000E+00 0.0000E+00 0.0000E+00 + 17.101 0.0000E+00 0.0000E+00 0.0000E+00 diff --git a/python/converters/vasp/test/_vaspio/EIGENVAL.example b/python/converters/vasp/test/_vaspio/EIGENVAL.example new file mode 100644 index 00000000..04b5ed4b --- /dev/null +++ b/python/converters/vasp/test/_vaspio/EIGENVAL.example @@ -0,0 +1,50 @@ + 1 1 1 1 + 0.1333597E+02 0.2587511E-09 0.2587511E-09 0.2587511E-09 0.5000000E-15 + 1.000000000000000E-004 + CAR + V + 11 4 9 + + 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3703704E-01 + 1 -31.099965 + 2 -31.099965 + 3 -31.099965 + 4 -0.813470 + 5 5.974027 + 6 5.974027 + 7 5.974027 + 8 7.986328 + 9 7.986328 + + 0.3333333E+00 0.0000000E+00 0.0000000E+00 0.4444444E+00 + 1 -31.819277 + 2 -31.322999 + 3 -31.105684 + 4 2.193081 + 5 4.784864 + 6 5.839340 + 7 7.833446 + 8 8.202781 + 9 8.589551 + + 0.3333333E+00 0.3333333E+00 0.0000000E+00 0.2962963E+00 + 1 -31.750021 + 2 -31.750021 + 3 -31.217560 + 4 3.978315 + 5 4.708263 + 6 4.708263 + 7 8.262522 + 8 8.262522 + 9 14.771374 + + -0.3333333E+00 0.3333333E+00 0.3333333E+00 0.2222222E+00 + 1 -31.719893 + 2 -31.577292 + 3 -31.577292 + 4 3.383714 + 5 3.756320 + 6 7.355029 + 7 7.355029 + 8 8.411511 + 9 11.054129 diff --git a/python/converters/vasp/test/_vaspio/EIGENVAL.example.out b/python/converters/vasp/test/_vaspio/EIGENVAL.example.out new file mode 100644 index 00000000..a59166b4 --- /dev/null +++ b/python/converters/vasp/test/_vaspio/EIGENVAL.example.out @@ -0,0 +1,52 @@ +nq = 1 +ispin = 1 +nelect = 11 +nktot = 4 +nband = 9 +kpts: +[[ 0. 0. 0. ] + [ 0.3333333 0. 0. ] + [ 0.3333333 0.3333333 0. ] + [-0.3333333 0.3333333 0.3333333]] +kwghts: +[ 0.03703704 0.4444444 0.2962963 0.2222222 ] +eigs: +[[[-31.099965] + [-31.099965] + [-31.099965] + [ -0.81347 ] + [ 5.974027] + [ 5.974027] + [ 5.974027] + [ 7.986328] + [ 7.986328]] + + [[-31.819277] + [-31.322999] + [-31.105684] + [ 2.193081] + [ 4.784864] + [ 5.83934 ] + [ 7.833446] + [ 8.202781] + [ 8.589551]] + + [[-31.750021] + [-31.750021] + [-31.21756 ] + [ 3.978315] + [ 4.708263] + [ 4.708263] + [ 8.262522] + [ 8.262522] + [ 14.771374]] + + [[-31.719893] + [-31.577292] + [-31.577292] + [ 3.383714] + [ 3.75632 ] + [ 7.355029] + [ 7.355029] + [ 8.411511] + [ 11.054129]]] diff --git a/python/converters/vasp/test/_vaspio/IBZKPT.example b/python/converters/vasp/test/_vaspio/IBZKPT.example new file mode 100644 index 00000000..f460c3c6 --- /dev/null +++ b/python/converters/vasp/test/_vaspio/IBZKPT.example @@ -0,0 +1,122 @@ +Automatically generated mesh + 10 +Reciprocal lattice + 0.00000000000000 0.00000000000000 0.00000000000000 1 + 0.20000000000000 0.00000000000000 0.00000000000000 12 + 0.40000000000000 0.00000000000000 0.00000000000000 12 + 0.20000000000000 0.20000000000000 0.00000000000000 24 + 0.40000000000000 0.20000000000000 -0.00000000000000 24 + 0.20000000000000 0.20000000000000 0.20000000000000 8 + -0.20000000000000 0.20000000000000 0.20000000000000 6 + -0.40000000000000 0.40000000000000 0.20000000000000 24 + -0.40000000000000 -0.40000000000000 0.20000000000000 8 + -0.40000000000000 0.40000000000000 0.40000000000000 6 +Tetrahedra + 107 0.00133333333333 + 4 1 2 2 4 + 12 2 2 4 4 + 4 2 4 4 6 + 4 2 3 4 5 + 4 2 4 4 5 + 12 4 4 5 6 + 16 3 4 5 5 + 28 4 5 5 6 + 8 4 5 6 6 + 4 3 3 4 5 + 12 3 4 4 5 + 4 4 4 4 5 + 4 2 2 3 4 + 12 2 3 4 4 + 8 2 4 4 4 + 8 2 2 2 4 + 12 2 2 4 7 + 12 2 4 4 7 + 8 1 2 2 2 + 4 2 2 2 2 + 4 2 2 2 7 + 16 5 5 6 6 + 12 3 4 5 6 + 8 3 5 5 6 + 8 3 4 4 6 + 4 3 4 6 8 + 4 3 5 6 8 + 4 3 4 4 4 + 4 3 4 4 8 + 8 4 4 7 8 + 4 4 4 8 8 + 4 2 2 3 7 + 16 2 3 4 7 + 12 3 4 7 8 + 4 3 4 5 7 + 4 3 5 7 8 + 4 3 5 5 5 + 12 3 5 5 8 + 16 5 5 8 9 + 24 3 4 5 8 + 8 4 5 8 8 + 4 5 8 8 8 + 16 5 8 8 9 + 4 3 3 4 8 + 12 3 5 8 8 + 12 3 3 5 8 + 4 3 4 8 8 + 8 4 5 5 9 + 12 4 5 8 9 + 4 4 7 8 9 + 4 2 3 5 8 + 4 2 4 5 8 + 8 2 4 7 8 + 12 2 3 4 8 + 4 2 2 4 8 + 4 2 2 7 8 + 4 1 2 4 7 + 8 1 2 2 7 + 4 2 3 4 6 + 4 3 5 6 6 + 8 5 6 6 6 + 8 5 5 5 6 + 4 4 4 5 5 + 16 4 5 5 8 + 4 3 4 4 7 + 4 3 7 8 8 + 8 4 4 5 8 + 4 5 5 6 9 + 4 4 5 6 8 + 4 5 5 6 8 + 8 5 8 8 10 + 8 5 8 9 10 + 4 4 7 8 8 + 4 4 8 8 8 + 8 8 8 8 10 + 4 7 8 8 8 + 4 8 8 8 9 + 20 8 8 9 10 + 4 4 5 7 8 + 4 5 7 8 8 + 4 5 5 5 8 + 4 5 8 9 9 + 8 8 9 9 10 + 6 9 9 10 10 + 12 8 9 10 10 + 4 8 8 10 10 + 8 4 8 8 9 + 4 3 4 5 9 + 4 3 4 8 9 + 4 7 8 9 10 + 4 7 8 8 10 + 4 4 7 8 10 + 4 2 4 8 8 + 4 2 7 8 8 + 4 2 4 4 8 + 4 3 3 5 6 + 4 4 5 5 5 + 4 3 5 8 9 + 4 3 8 8 9 + 6 5 5 8 8 + 2 3 3 5 5 + 4 4 5 6 9 + 4 4 8 9 10 + 4 8 10 10 10 + 6 8 8 9 9 + 4 9 10 10 10 + 2 10 10 10 10 diff --git a/python/converters/vasp/test/_vaspio/IBZKPT.example.out b/python/converters/vasp/test/_vaspio/IBZKPT.example.out new file mode 100644 index 00000000..2752e039 --- /dev/null +++ b/python/converters/vasp/test/_vaspio/IBZKPT.example.out @@ -0,0 +1,122 @@ +nktot = 10 +ntet = 107 +volt = 0.00133333333333 +kpts: +[[ 0. 0. 0. ] + [ 0.2 0. 0. ] + [ 0.4 0. 0. ] + [ 0.2 0.2 0. ] + [ 0.4 0.2 -0. ] + [ 0.2 0.2 0.2] + [-0.2 0.2 0.2] + [-0.4 0.4 0.2] + [-0.4 -0.4 0.2] + [-0.4 0.4 0.4]] +tets: +[[ 4 1 2 2 4] + [12 2 2 4 4] + [ 4 2 4 4 6] + [ 4 2 3 4 5] + [ 4 2 4 4 5] + [12 4 4 5 6] + [16 3 4 5 5] + [28 4 5 5 6] + [ 8 4 5 6 6] + [ 4 3 3 4 5] + [12 3 4 4 5] + [ 4 4 4 4 5] + [ 4 2 2 3 4] + [12 2 3 4 4] + [ 8 2 4 4 4] + [ 8 2 2 2 4] + [12 2 2 4 7] + [12 2 4 4 7] + [ 8 1 2 2 2] + [ 4 2 2 2 2] + [ 4 2 2 2 7] + [16 5 5 6 6] + [12 3 4 5 6] + [ 8 3 5 5 6] + [ 8 3 4 4 6] + [ 4 3 4 6 8] + [ 4 3 5 6 8] + [ 4 3 4 4 4] + [ 4 3 4 4 8] + [ 8 4 4 7 8] + [ 4 4 4 8 8] + [ 4 2 2 3 7] + [16 2 3 4 7] + [12 3 4 7 8] + [ 4 3 4 5 7] + [ 4 3 5 7 8] + [ 4 3 5 5 5] + [12 3 5 5 8] + [16 5 5 8 9] + [24 3 4 5 8] + [ 8 4 5 8 8] + [ 4 5 8 8 8] + [16 5 8 8 9] + [ 4 3 3 4 8] + [12 3 5 8 8] + [12 3 3 5 8] + [ 4 3 4 8 8] + [ 8 4 5 5 9] + [12 4 5 8 9] + [ 4 4 7 8 9] + [ 4 2 3 5 8] + [ 4 2 4 5 8] + [ 8 2 4 7 8] + [12 2 3 4 8] + [ 4 2 2 4 8] + [ 4 2 2 7 8] + [ 4 1 2 4 7] + [ 8 1 2 2 7] + [ 4 2 3 4 6] + [ 4 3 5 6 6] + [ 8 5 6 6 6] + [ 8 5 5 5 6] + [ 4 4 4 5 5] + [16 4 5 5 8] + [ 4 3 4 4 7] + [ 4 3 7 8 8] + [ 8 4 4 5 8] + [ 4 5 5 6 9] + [ 4 4 5 6 8] + [ 4 5 5 6 8] + [ 8 5 8 8 10] + [ 8 5 8 9 10] + [ 4 4 7 8 8] + [ 4 4 8 8 8] + [ 8 8 8 8 10] + [ 4 7 8 8 8] + [ 4 8 8 8 9] + [20 8 8 9 10] + [ 4 4 5 7 8] + [ 4 5 7 8 8] + [ 4 5 5 5 8] + [ 4 5 8 9 9] + [ 8 8 9 9 10] + [ 6 9 9 10 10] + [12 8 9 10 10] + [ 4 8 8 10 10] + [ 8 4 8 8 9] + [ 4 3 4 5 9] + [ 4 3 4 8 9] + [ 4 7 8 9 10] + [ 4 7 8 8 10] + [ 4 4 7 8 10] + [ 4 2 4 8 8] + [ 4 2 7 8 8] + [ 4 2 4 4 8] + [ 4 3 3 5 6] + [ 4 4 5 5 5] + [ 4 3 5 8 9] + [ 4 3 8 8 9] + [ 6 5 5 8 8] + [ 2 3 3 5 5] + [ 4 4 5 6 9] + [ 4 4 8 9 10] + [ 4 8 10 10 10] + [ 6 8 8 9 9] + [ 4 9 10 10 10] + [ 2 10 10 10 10]] diff --git a/python/converters/vasp/test/_vaspio/IBZKPT.notet b/python/converters/vasp/test/_vaspio/IBZKPT.notet new file mode 100644 index 00000000..e724e052 --- /dev/null +++ b/python/converters/vasp/test/_vaspio/IBZKPT.notet @@ -0,0 +1,7 @@ +Automatically generated mesh + 4 +Reciprocal lattice + 0.00000000000000 0.00000000000000 0.00000000000000 1 + 0.33333333333333 0.00000000000000 0.00000000000000 12 + 0.33333333333333 0.33333333333333 0.00000000000000 8 + -0.33333333333333 0.33333333333333 0.33333333333333 6 diff --git a/python/converters/vasp/test/_vaspio/IBZKPT.notet.out b/python/converters/vasp/test/_vaspio/IBZKPT.notet.out new file mode 100644 index 00000000..b40b8387 --- /dev/null +++ b/python/converters/vasp/test/_vaspio/IBZKPT.notet.out @@ -0,0 +1,6 @@ +nktot = 4 +kpts: +[[ 0. 0. 0. ] + [ 0.33333333 0. 0. ] + [ 0.33333333 0.33333333 0. ] + [-0.33333333 0.33333333 0.33333333]] diff --git a/python/converters/vasp/test/_vaspio/POSCAR.example b/python/converters/vasp/test/_vaspio/POSCAR.example new file mode 100644 index 00000000..89a0ebcb --- /dev/null +++ b/python/converters/vasp/test/_vaspio/POSCAR.example @@ -0,0 +1,10 @@ + V SF test + 2.9878 + -0.5 0.5 0.5 + 0.5 -0.5 0.5 + 0.5 0.5 -0.5 + V + 1 +Direct + 0.0 0.0 0.0 + diff --git a/python/converters/vasp/test/_vaspio/POSCAR.example.out b/python/converters/vasp/test/_vaspio/POSCAR.example.out new file mode 100644 index 00000000..b0d1a9d7 --- /dev/null +++ b/python/converters/vasp/test/_vaspio/POSCAR.example.out @@ -0,0 +1,10 @@ +nq = 1 +ntypes = 1 +nions = [1] +el_names = ['V'] +a_brav: +[[-1. 1. 1.] + [ 1. -1. 1.] + [ 1. 1. -1.]] +q_types: +[array([[ 0., 0., 0.]])] diff --git a/python/converters/vasp/test/_vaspio/mytest.py b/python/converters/vasp/test/_vaspio/mytest.py new file mode 100644 index 00000000..38f0689e --- /dev/null +++ b/python/converters/vasp/test/_vaspio/mytest.py @@ -0,0 +1,56 @@ +r""" +Module defining a custom TestCase with extra functionality. +""" + +import unittest +import numpy as np +import difflib + +class MyTestCase(unittest.TestCase): + """ + Custom TestCase class supporting additional equality checks: + - numpy array equality + - file equality + """ + def __init__(self, *args, **kwargs): + """ + Initializes a custom equality function for comparing numpy arrays. + """ + super(MyTestCase, self).__init__(*args, **kwargs) + self.addTypeEqualityFunc(np.ndarray, self.is_arrays_equal) + + def is_arrays_equal(self, arr1, arr2, msg=None): + """ + Raises self.failureException is arrays arr1 and arr2 + are not equal. + """ + if not np.allclose(arr1, arr2): + raise self.failureException(msg) + + def assertFileEqual(self, file1, file2): + """ + Compares two files using difflib. + Empty lines are ignored. + Files are assumed to be relatively small; + the data is truncated for files larger than MAX_SIZE bytes. + """ + MAX_SIZE = 100000 + with open(file1, 'r') as f1: + str1 = f1.read(MAX_SIZE) + with open(file2, 'r') as f2: + str2 = f2.read(MAX_SIZE) +# +# Make a diff +# +# Remove empty lines + lstr1 = filter(lambda s: s.strip() != '', str1.splitlines(True)) + lstr2 = filter(lambda s: s.strip() != '', str2.splitlines(True)) +# diff + delta = difflib.unified_diff(lstr1, lstr2) +# combine delta's to a string + diff = ''.join(delta) +# if 'diff' is non-empty, files are different + if diff: + return self.fail("Files '%s' and '%s' differ"%(file1, file2)) + + diff --git a/python/converters/vasp/test/_vaspio/runtest.sh b/python/converters/vasp/test/_vaspio/runtest.sh new file mode 100755 index 00000000..9b7bd8ca --- /dev/null +++ b/python/converters/vasp/test/_vaspio/runtest.sh @@ -0,0 +1 @@ +PYTHONPATH=../../python:../../c:$PYTHONPATH python $1 diff --git a/python/converters/vasp/test/_vaspio/test_doscar.py b/python/converters/vasp/test/_vaspio/test_doscar.py new file mode 100644 index 00000000..721c6be9 --- /dev/null +++ b/python/converters/vasp/test/_vaspio/test_doscar.py @@ -0,0 +1,32 @@ +r""" +Tests for class 'Doscar' from module 'vaspio' +""" +import mytest +import numpy as np +from vaspio import Doscar + +################################################################################ +# +# TestDoscar +# +################################################################################ +class TestDoscar(mytest.MyTestCase): + """ + Function: + + def Doscar.from_file(vasp_dir, dos_filename) + + Scenarios: + - correct DOSCAR file + + """ +# Scenario 1 + def test_example(self): + filename = 'DOSCAR.example' + doscar = Doscar() + doscar.from_file(vasp_dir='./', dos_filename=filename) + + test_efermi = doscar.efermi + expected = 5.84395237 + self.assertAlmostEqual(test_efermi, expected) + diff --git a/python/converters/vasp/test/_vaspio/test_eigenval.py b/python/converters/vasp/test/_vaspio/test_eigenval.py new file mode 100644 index 00000000..612eccdc --- /dev/null +++ b/python/converters/vasp/test/_vaspio/test_eigenval.py @@ -0,0 +1,45 @@ +r""" +Tests for class 'Eigneval' from module 'vaspio' +""" +import mytest +import numpy as np +from vaspio import Eigenval + +################################################################################ +# +# TestEigenval +# +################################################################################ +class TestEigenval(mytest.MyTestCase): + """ + Function: + + def Eigenval.from_file(vasp_dir, eig_filename) + + Scenarios: + - correct EIGENVAL file + + """ +# Scenario 1 + def test_example(self): + filename = 'EIGENVAL.example' + eigenval = Eigenval() + eigenval.from_file(vasp_dir='./', eig_filename=filename) + + testout = 'EIGENVAL.example.out.test' + with open(testout, 'w') as f: + writeline = lambda s: f.write(s + '\n') + writeprop = lambda pname: writeline("%s = %s"%(pname, eigenval.__dict__[pname])) + + writeprop('nq') + writeprop('ispin') + writeprop('nelect') + writeprop('nktot') + writeprop('nband') + writeline("kpts:\n%s"%(eigenval.kpts)) + writeline("kwghts:\n%s"%(eigenval.kwghts)) + writeline("eigs:\n%s"%(eigenval.eigs)) + + expected = 'EIGENVAL.example.out' + self.assertFileEqual(testout, expected) + diff --git a/python/converters/vasp/test/_vaspio/test_kpoints.py b/python/converters/vasp/test/_vaspio/test_kpoints.py new file mode 100644 index 00000000..6b4849de --- /dev/null +++ b/python/converters/vasp/test/_vaspio/test_kpoints.py @@ -0,0 +1,57 @@ +r""" +Tests for class 'Ibzkpt' from module 'vaspio' +""" +import mytest +import numpy as np +from vaspio import Kpoints + +################################################################################ +# +# TestIbzkpt +# +################################################################################ +class TestIbzkpt(mytest.MyTestCase): + """ + Function: + + def read_plocar(filename) + + Scenarios: + - full IBZKPT file with tetrahedra + - partial IBZKPT file with k-points only + + """ +# Scenario 1 + def test_example(self): + ibz_file = 'IBZKPT.example' + kpoints = Kpoints() + kpoints.from_file(vasp_dir='./', ibz_filename=ibz_file) + + testout = 'IBZKPT.example.out.test' + with open(testout, 'w') as f: + writeline = lambda s: f.write(s + '\n') + writeline("nktot = %s"%(kpoints.nktot)) + writeline("ntet = %s"%(kpoints.ntet)) + writeline("volt = %s"%(kpoints.volt)) + writeline("kpts:\n%s"%(kpoints.kpts)) + writeline("tets:\n%s"%(kpoints.itet)) + + expected = 'IBZKPT.example.out' + self.assertFileEqual(testout, expected) + +# Scenario 2 + def test_notet(self): + ibz_file = 'IBZKPT.notet' + kpoints = Kpoints() + kpoints.from_file(vasp_dir='./', ibz_filename=ibz_file) + + testout = 'IBZKPT.notet.out.test' + with open(testout, 'w') as f: + writeline = lambda s: f.write(s + '\n') + writeline("nktot = %s"%(kpoints.nktot)) + writeline("kpts:\n%s"%(kpoints.kpts)) + + expected = 'IBZKPT.notet.out' + self.assertFileEqual(testout, expected) + + diff --git a/python/converters/vasp/test/_vaspio/test_poscar.py b/python/converters/vasp/test/_vaspio/test_poscar.py new file mode 100644 index 00000000..bfe4420c --- /dev/null +++ b/python/converters/vasp/test/_vaspio/test_poscar.py @@ -0,0 +1,43 @@ +r""" +Tests for class 'Poscar' from module 'vaspio' +""" +import mytest +import numpy as np +from vaspio import Poscar + +################################################################################ +# +# TestPoscar +# +################################################################################ +class TestPoscar(mytest.MyTestCase): + """ + Function: + + def Poscar.from_file(vasp_dir, poscar_filename) + + Scenarios: + - correct POSCAR file + + """ +# Scenario 1 + def test_example(self): + filename = 'POSCAR.example' + poscar = Poscar() + poscar.from_file(vasp_dir='./', poscar_filename=filename) + + testout = 'POSCAR.example.out.test' + with open(testout, 'w') as f: + writeline = lambda s: f.write(s + '\n') + writeprop = lambda pname: writeline("%s = %s"%(pname, poscar.__dict__[pname])) + + writeprop('nq') + writeprop('ntypes') + writeprop('nions') + writeprop('el_names') + writeline("a_brav:\n%s"%(poscar.a_brav)) + writeline("q_types:\n%s"%(poscar.q_types)) + + expected = 'POSCAR.example.out' + self.assertFileEqual(testout, expected) + diff --git a/python/converters/vasp/test/_vaspio/test_vaspio.py b/python/converters/vasp/test/_vaspio/test_vaspio.py new file mode 100644 index 00000000..6683d67a --- /dev/null +++ b/python/converters/vasp/test/_vaspio/test_vaspio.py @@ -0,0 +1,11 @@ + +r""" +Test suite for module `vaspio`. +""" +import unittest + +if __name__ == '__main__': + suite = unittest.TestLoader().discover('./') + unittest.TextTestRunner(verbosity=2, buffer=True).run(suite) +# unittest.TextTestRunner(verbosity=2, buffer=False).run(suite) + diff --git a/python/converters/vasp/test/run_all.sh b/python/converters/vasp/test/run_all.sh new file mode 100755 index 00000000..5d4368ea --- /dev/null +++ b/python/converters/vasp/test/run_all.sh @@ -0,0 +1 @@ +PYTHONPATH=$HOME/Codes/vasp/vasp5.3/plo_vasp/plovasp/python:$HOME/Codes/vasp/vasp5.3/plo_vasp/plovasp/c:$PYTHONPATH python test_all.py diff --git a/python/converters/vasp/test/test_all.py b/python/converters/vasp/test/test_all.py new file mode 100644 index 00000000..7d86dddf --- /dev/null +++ b/python/converters/vasp/test/test_all.py @@ -0,0 +1,10 @@ +r""" +Searches and runs all available test suites. +""" +import unittest + +if __name__ == '__main__': + suite = unittest.TestLoader().discover('./') + unittest.TextTestRunner(verbosity=2, buffer=True).run(suite) +# unittest.TextTestRunner(verbosity=2, buffer=False).run(suite) +