diff --git a/test/plovasp/CMakeLists.txt b/test/plovasp/CMakeLists.txt index aa3f6a4e..3004dadd 100644 --- a/test/plovasp/CMakeLists.txt +++ b/test/plovasp/CMakeLists.txt @@ -1,12 +1,13 @@ # load triqs helper to set up tests set(all_tests inpconf -# plocar_io - plotools proj_group proj_shell vaspio - atm) + atm + plotools + converter +) FILE(COPY ${all_tests} DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) FILE(COPY run_suite.py DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) diff --git a/test/plovasp/converter/example.cfg b/test/plovasp/converter/example.cfg new file mode 100644 index 00000000..9283e911 --- /dev/null +++ b/test/plovasp/converter/example.cfg @@ -0,0 +1,9 @@ +[General] +BASENAME = converter/one_site + +[Shell 1] +LSHELL = 2 +IONS = 2 +EWINDOW = -15.0 5.0 + + diff --git a/test/plovasp/converter/lunio3.cfg b/test/plovasp/converter/lunio3.cfg new file mode 100644 index 00000000..1cd2f084 --- /dev/null +++ b/test/plovasp/converter/lunio3.cfg @@ -0,0 +1,10 @@ +[General] +BASENAME = converter/lunio3 + +[Shell 1] +LSHELL = 2 +IONS = [5, 6] [7, 8] +EWINDOW = -0.6 2.7 +TRANSFILE = converter/lunio3/rot_dz2_dx2 +NORMALIZE = True + diff --git a/test/plovasp/converter/lunio3.out.h5 b/test/plovasp/converter/lunio3.out.h5 new file mode 100644 index 00000000..1208c987 Binary files /dev/null and b/test/plovasp/converter/lunio3.out.h5 differ diff --git a/test/plovasp/converter/lunio3/IBZKPT b/test/plovasp/converter/lunio3/IBZKPT new file mode 100644 index 00000000..c6637450 --- /dev/null +++ b/test/plovasp/converter/lunio3/IBZKPT @@ -0,0 +1,131 @@ +Automatically generated mesh + 18 +Reciprocal lattice + 0.00000000000000 0.00000000000000 0.00000000000000 1 + 0.33333333333333 0.00000000000000 0.00000000000000 1 + -0.33333333333333 0.00000000000000 -0.00000000000000 1 + 0.00000000000000 0.33333333333333 0.00000000000000 1 + 0.33333333333333 0.33333333333333 0.00000000000000 1 + -0.33333333333333 0.33333333333333 -0.00000000000000 1 + 0.00000000000000 -0.33333333333333 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-0.0009972257 0.0017110302 + 9 -0.0053523869 -0.0028632150 + 10 0.0207179178 0.0035559600 + 11 -0.0170546174 0.0125755869 + 12 -0.0140631048 0.0045945510 + 13 0.0183377071 -0.0054055881 + 14 0.0172898648 -0.0029333632 + 15 -0.0050607666 0.0003898076 + 16 0.0003465412 -0.0001040315 + 17 0.0034040234 -0.0147466619 + 18 0.0003108768 -0.0138874596 + 19 0.0013111969 -0.0037841029 + 20 0.0044494795 0.0018230400 + diff --git a/test/plovasp/converter/lunio3/POSCAR b/test/plovasp/converter/lunio3/POSCAR new file mode 100644 index 00000000..027cb93c --- /dev/null +++ b/test/plovasp/converter/lunio3/POSCAR @@ -0,0 +1,28 @@ +LuNiO3 low-T +1.0 + 5.1234998703 0.0000000000 0.0000000000 + 0.0000000000 5.5089001656 0.0000000000 + -0.0166880521 0.0000000000 7.3551808822 + Lu Ni O + 4 4 12 +Direct + 0.977199972 0.077000000 0.252999991 + 0.022800028 0.922999978 0.746999979 + 0.522800028 0.577000022 0.247000009 + 0.477199972 0.423000008 0.753000021 + 0.500000000 0.000000000 0.000000000 + 0.000000000 0.500000000 0.500000000 + 0.500000000 0.000000000 0.500000000 + 0.000000000 0.500000000 0.000000000 + 0.110100001 0.462700009 0.244100004 + 0.889899969 0.537299991 0.755900025 + 0.389899999 0.962700009 0.255899996 + 0.610100031 0.037299991 0.744099975 + 0.693300009 0.313699991 0.053900000 + 0.306699991 0.686300039 0.946099997 + 0.806699991 0.813699961 0.446099997 + 0.193300009 0.186300009 0.553900003 + 0.185100004 0.201600000 0.943799973 + 0.814899981 0.798399985 0.056200027 + 0.314899981 0.701600015 0.556200027 + 0.685100019 0.298399985 0.443799973 diff --git a/test/plovasp/converter/lunio3/readme.txt b/test/plovasp/converter/lunio3/readme.txt new file mode 100644 index 00000000..08fa2052 --- /dev/null +++ b/test/plovasp/converter/lunio3/readme.txt @@ -0,0 +1,5 @@ + This is an output generated by VASP for LuNiO3. + + The calculation is initially done for 6x6x4 k-points and then +a non-self-consistent calculation for 3x3x2 is performed to generate +LOCPROJ for Ni ions. diff --git a/test/plovasp/converter/lunio3/rot_dz2_dx2 b/test/plovasp/converter/lunio3/rot_dz2_dx2 new file mode 100644 index 00000000..dc2b592e --- /dev/null +++ b/test/plovasp/converter/lunio3/rot_dz2_dx2 @@ -0,0 +1,18 @@ +# Rotations to the local frames + +# Atom 1, Euler angles: 44.57639968 16.85783381 -11.27701880 + 0.02793493813 -0.09400347991 0.87385177595 -0.47142545676 0.06726141074 + -0.87830274777 -0.28356545426 0.00107688253 0.06072810673 0.38011294872 + +# Atom 2, Euler angles: 47.67919913 16.85783423 11.27702026 + -0.02793494291 0.09400349403 0.87385176987 -0.47142546468 0.06726141256 + -0.84565748799 -0.27808790765 -0.00680142052 -0.08187952499 -0.44808482755 + +# Atom 3, Euler angles:-133.92682764 17.32502138 165.73386489 + 0.03668336697 0.12133769713 0.86698007031 0.47720500874 0.06747170631 + -0.85519672598 0.29102955535 -0.00287628125 -0.06301365234 0.42421853379 + +# Atom 4, Euler angles:-135.60182669 17.32502172 -165.73386378 + -0.03668337098 -0.12133770845 0.86698006522 0.47720501465 0.06747170748 + -0.84809293709 0.29001625337 0.00161325481 0.06758002057 -0.43824568573 + diff --git a/test/plovasp/converter/lunio3/test_lunio3.tar.gz b/test/plovasp/converter/lunio3/test_lunio3.tar.gz new file mode 100644 index 00000000..beb87e8f Binary files /dev/null and b/test/plovasp/converter/lunio3/test_lunio3.tar.gz differ diff --git a/test/plovasp/converter/mytest.py b/test/plovasp/converter/mytest.py new file mode 100644 index 00000000..9d28fdbe --- /dev/null +++ b/test/plovasp/converter/mytest.py @@ -0,0 +1,70 @@ +r""" +Module defining a custom TestCase with extra functionality. +""" + +import unittest +import numpy as np +import difflib +from pytriqs.utility.h5diff import h5diff + +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) + np.set_printoptions(suppress=True) + 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)) + + def assertH5FileEqual(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. + """ + try: + h5diff(file1, file2, precision=1e-6) + except RuntimeError as err: + if "FAILED" in err: + return self.fail("Files '%s' and '%s' differ"%(file1, file2)) + diff --git a/test/plovasp/converter/one_site/IBZKPT b/test/plovasp/converter/one_site/IBZKPT new file mode 100644 index 00000000..57d2f893 --- /dev/null +++ b/test/plovasp/converter/one_site/IBZKPT @@ -0,0 +1,194 @@ +Automatically generated mesh + 27 +Reciprocal lattice + 0.00000000000000 0.00000000000000 0.00000000000000 1 + 0.33333333333333 0.00000000000000 0.00000000000000 1 + -0.33333333333333 0.00000000000000 0.00000000000000 1 + 0.00000000000000 0.33333333333333 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b/test/plovasp/converter/one_site/readme.txt @@ -0,0 +1,5 @@ + A remark on how to get nice test results for a very small k-mesh. + + To reproduce this test one first performs a self-consistent cacluation of SrVO3 +with 8x8x8 k-points and then obtains projectors (LOCPROJ) with a non-selfconsistent +calculation for the grid 3x3x3. diff --git a/test/plovasp/converter/pg_output.out.h5 b/test/plovasp/converter/pg_output.out.h5 new file mode 100644 index 00000000..55af2cc4 Binary files /dev/null and b/test/plovasp/converter/pg_output.out.h5 differ diff --git a/test/plovasp/converter/rpath.py b/test/plovasp/converter/rpath.py new file mode 100644 index 00000000..b5d349d4 --- /dev/null +++ b/test/plovasp/converter/rpath.py @@ -0,0 +1,5 @@ +r""" +The sole role of this module is to determine the current path by +examining rpath.__file__. +""" +pass diff --git a/test/plovasp/converter/runtest.sh b/test/plovasp/converter/runtest.sh new file mode 100755 index 00000000..4ceb1ca0 --- /dev/null +++ b/test/plovasp/converter/runtest.sh @@ -0,0 +1 @@ +PYTHONPATH=../../python:../../c:$PYTHONPATH ../../../build_pytriqs $1 diff --git a/test/plovasp/converter/test_all.py b/test/plovasp/converter/test_all.py new file mode 100644 index 00000000..3a716eff --- /dev/null +++ b/test/plovasp/converter/test_all.py @@ -0,0 +1,9 @@ +r""" +Test suite for modules `converter` + `VaspConverter`. +""" +import unittest + +if __name__ == '__main__': + suite = unittest.TestLoader().discover('./') + unittest.TextTestRunner(verbosity=2, buffer=True).run(suite) + diff --git a/test/plovasp/converter/test_converter_lunio3.py b/test/plovasp/converter/test_converter_lunio3.py new file mode 100644 index 00000000..7d1d8ac3 --- /dev/null +++ b/test/plovasp/converter/test_converter_lunio3.py @@ -0,0 +1,42 @@ + +import os +import rpath +_rpath = os.path.dirname(rpath.__file__) + '/' + +from pytriqs.applications.dft.converters.plovasp.converter import generate_and_output_as_text +from pytriqs.applications.dft.converters import VaspConverter +import mytest + +################################################################################ +# +# TestConverterLuNiO3 +# +################################################################################ +class TestConverterLuNiO3(mytest.MyTestCase): + """ + Function: + + def generate_and_output_as_text(pars, el_struct) + and + VaspConverter + + Scenarios: + + - Parse the config file and produce a correct h5-file for DFTTools. + """ +# Scenario 1 + def test_convert_lunio3(self): + generate_and_output_as_text(_rpath + 'lunio3.cfg', _rpath + 'lunio3/') + + test_file = _rpath + 'lunio3.test.h5' + converter = VaspConverter(filename=_rpath + 'vasp', + hdf_filename=test_file) + + converter.convert_dft_input() + + expected_file = _rpath + 'lunio3.out.h5' + self.assertH5FileEqual(test_file, expected_file) + +if __name__ == '__main__': + import unittest + unittest.main(verbosity=2, buffer=False) diff --git a/test/plovasp/converter/test_converter_one_site.py b/test/plovasp/converter/test_converter_one_site.py new file mode 100644 index 00000000..378cb57f --- /dev/null +++ b/test/plovasp/converter/test_converter_one_site.py @@ -0,0 +1,42 @@ + +import os +import rpath +_rpath = os.path.dirname(rpath.__file__) + '/' + +from pytriqs.applications.dft.converters.plovasp.converter import generate_and_output_as_text +from pytriqs.applications.dft.converters import VaspConverter +import mytest + +################################################################################ +# +# TestConverterOneSite +# +################################################################################ +class TestConverterOneSite(mytest.MyTestCase): + """ + Function: + + def generate_and_output_as_text(pars, el_struct) + and + VaspConverter + + Scenarios: + + - Parse config file and produce a correct converted h5-file + """ +# Scenario 1 + def test_convert_one_site(self): + generate_and_output_as_text(_rpath + 'example.cfg', _rpath + 'one_site/') + + test_file = _rpath + 'pg_output.test.h5' + converter = VaspConverter(filename=_rpath + 'vasp', + hdf_filename=test_file) + + converter.convert_dft_input() + + expected_file = _rpath + 'pg_output.out.h5' + self.assertH5FileEqual(test_file, expected_file) + +if __name__ == '__main__': + import unittest + unittest.main(verbosity=2, buffer=False) diff --git a/test/plovasp/plotools/rpath.py b/test/plovasp/plotools/rpath.py new file mode 100644 index 00000000..b5d349d4 --- /dev/null +++ b/test/plovasp/plotools/rpath.py @@ -0,0 +1,5 @@ +r""" +The sole role of this module is to determine the current path by +examining rpath.__file__. +""" +pass