From d029aa8e3e85d4288cf19626ec97ee57460c21c6 Mon Sep 17 00:00:00 2001 From: Oleg Peil Date: Fri, 4 May 2018 16:26:47 +0200 Subject: [PATCH] Added two tests to check conversion to h5 DFT input --- test/plovasp/CMakeLists.txt | 7 +- test/plovasp/converter/example.cfg | 9 + test/plovasp/converter/lunio3.cfg | 10 + test/plovasp/converter/lunio3.out.h5 | Bin 0 -> 297304 bytes test/plovasp/converter/lunio3/IBZKPT | 131 + test/plovasp/converter/lunio3/LOCPROJ | 40810 ++++++++++++++++ test/plovasp/converter/lunio3/POSCAR | 28 + test/plovasp/converter/lunio3/readme.txt | 5 + test/plovasp/converter/lunio3/rot_dz2_dx2 | 18 + .../converter/lunio3/test_lunio3.tar.gz | Bin 0 -> 505495 bytes test/plovasp/converter/mytest.py | 70 + test/plovasp/converter/one_site/IBZKPT | 194 + test/plovasp/converter/one_site/LOCPROJ | 6055 +++ test/plovasp/converter/one_site/POSCAR | 13 + test/plovasp/converter/one_site/PROJCAR | 974 + test/plovasp/converter/one_site/readme.txt | 5 + test/plovasp/converter/pg_output.out.h5 | Bin 0 -> 215352 bytes test/plovasp/converter/rpath.py | 5 + test/plovasp/converter/runtest.sh | 1 + test/plovasp/converter/test_all.py | 9 + .../converter/test_converter_lunio3.py | 42 + .../converter/test_converter_one_site.py | 42 + test/plovasp/plotools/rpath.py | 5 + 23 files changed, 48430 insertions(+), 3 deletions(-) create mode 100644 test/plovasp/converter/example.cfg create mode 100644 test/plovasp/converter/lunio3.cfg create mode 100644 test/plovasp/converter/lunio3.out.h5 create mode 100644 test/plovasp/converter/lunio3/IBZKPT create mode 100644 test/plovasp/converter/lunio3/LOCPROJ create mode 100644 test/plovasp/converter/lunio3/POSCAR create mode 100644 test/plovasp/converter/lunio3/readme.txt create mode 100644 test/plovasp/converter/lunio3/rot_dz2_dx2 create mode 100644 test/plovasp/converter/lunio3/test_lunio3.tar.gz create mode 100644 test/plovasp/converter/mytest.py create mode 100644 test/plovasp/converter/one_site/IBZKPT create mode 100644 test/plovasp/converter/one_site/LOCPROJ create mode 100644 test/plovasp/converter/one_site/POSCAR create mode 100644 test/plovasp/converter/one_site/PROJCAR create mode 100644 test/plovasp/converter/one_site/readme.txt create mode 100644 test/plovasp/converter/pg_output.out.h5 create mode 100644 test/plovasp/converter/rpath.py create mode 100755 test/plovasp/converter/runtest.sh create mode 100644 test/plovasp/converter/test_all.py create mode 100644 test/plovasp/converter/test_converter_lunio3.py create mode 100644 test/plovasp/converter/test_converter_one_site.py create mode 100644 test/plovasp/plotools/rpath.py 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 ${CMAKE_CURRENT_BINARY_DIR}) diff --git a/test/plovasp/converter/example.cfg b/test/plovasp/converter/example.cfg new file mode 100644 index 00000000..9283e911 --- /dev/null +++ b/test/plovasp/converter/example.cfg @@ -0,0 +1,9 @@ +[General] +BASENAME = converter/one_site + +[Shell 1] +LSHELL = 2 +IONS = 2 +EWINDOW = -15.0 5.0 + + diff --git a/test/plovasp/converter/lunio3.cfg b/test/plovasp/converter/lunio3.cfg new file mode 100644 index 00000000..1cd2f084 --- /dev/null +++ b/test/plovasp/converter/lunio3.cfg @@ -0,0 +1,10 @@ +[General] +BASENAME = converter/lunio3 + +[Shell 1] +LSHELL = 2 +IONS = [5, 6] [7, 8] +EWINDOW = -0.6 2.7 +TRANSFILE = converter/lunio3/rot_dz2_dx2 +NORMALIZE = True + diff --git a/test/plovasp/converter/lunio3.out.h5 b/test/plovasp/converter/lunio3.out.h5 new file mode 100644 index 0000000000000000000000000000000000000000..1208c9873e1c5c2d9b4a633e2c7c583fd6c0a64e GIT binary 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zz_qtnzuhXr`|kV|0q=LF7vM2nO#FVx{UEk6BO~EW^1vhRx~Km=5rFyq@!`R>@ZB}5 z!f*G+_+p`H@xj>T{0LFu5pTEn5ZA!y^i9FX zOQx42|7UzBy};*;FVL6Up}^iQC_*2( zY{0f|ptHPD_2rdruf@}eZlJ6D|L(^*KUOdDLnaTj0OhNKTJQ`|3=yJ oyf+o(#})V%)DiWvvEvj3dV9Nn`2TNA?7U-4!-IQZ20p?3AAoXwC;$Ke literal 0 HcmV?d00001 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 0.00000000000000 1 + 0.33333333333333 0.33333333333333 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23 + 1 2 20 21 24 + 1 2 20 23 24 + 1 2 5 23 24 + 1 2 3 21 24 + 1 2 3 6 24 + 1 2 5 6 24 + 1 3 19 21 22 + 1 3 21 22 24 + 1 3 6 22 24 + 1 1 3 19 22 + 1 1 3 4 22 + 1 3 4 6 22 + 1 4 22 23 26 + 1 4 22 25 26 + 1 4 7 25 26 + 1 4 5 23 26 + 1 4 5 8 26 + 1 4 7 8 26 + 1 5 23 24 27 + 1 5 23 26 27 + 1 5 8 26 27 + 1 5 6 24 27 + 1 5 6 9 27 + 1 5 8 9 27 + 1 6 22 24 25 + 1 6 24 25 27 + 1 6 9 25 27 + 1 4 6 22 25 + 1 4 6 7 25 + 1 6 7 9 25 + 1 7 20 25 26 + 1 7 19 20 25 + 1 1 7 19 20 + 1 7 8 20 26 + 1 2 7 8 20 + 1 1 2 7 20 + 1 8 21 26 27 + 1 8 20 21 26 + 1 2 8 20 21 + 1 8 9 21 27 + 1 3 8 9 21 + 1 2 3 8 21 + 1 9 19 25 27 + 1 9 19 21 27 + 1 3 9 19 21 + 1 7 9 19 25 + 1 1 7 9 19 + 1 1 3 9 19 diff --git a/test/plovasp/converter/one_site/LOCPROJ b/test/plovasp/converter/one_site/LOCPROJ new file mode 100644 index 00000000..42370a01 --- /dev/null +++ b/test/plovasp/converter/one_site/LOCPROJ @@ -0,0 +1,6055 @@ + 1 27 32 5 5.6022091 # of spin, # of k-points, # of bands, # of proj + ISITE: 2 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dxy + ISITE: 2 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dyz + ISITE: 2 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dz2 + ISITE: 2 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dxz + ISITE: 2 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dx2-y2 + +orbital 1 1 1 -34.3318950867 1.0000000000 + 1 -0.0000000011 0.0000000006 + 2 0.0000000010 0.0000000006 + 3 -0.0000000002 -0.0000000004 + 4 -0.0000000025 -0.0000000001 + 5 0.0000000000 0.0000000005 + +orbital 1 1 2 -34.3318950755 1.0000000000 + 1 -0.0000000006 -0.0000000000 + 2 0.0000000002 0.0000000028 + 3 -0.0000000001 -0.0000000000 + 4 -0.0000000006 0.0000000009 + 5 0.0000000000 -0.0000000004 + +orbital 1 1 3 -34.3318950564 1.0000000000 + 1 -0.0000000008 0.0000000026 + 2 -0.0000000005 0.0000000016 + 3 -0.0000000007 -0.0000000002 + 4 0.0000000009 0.0000000010 + 5 -0.0000000007 -0.0000000003 + +orbital 1 1 4 -29.1764265253 1.0000000000 + 1 -0.0000000064 0.0000000009 + 2 0.0000000296 -0.0000000061 + 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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 0000000000000000000000000000000000000000..55af2cc489bab8810d1d1353eb1b3ef7d093ff50 GIT binary patch literal 215352 zcmeEv30zK1`~Tgh$dVpQwp2ojq*N-MDHWkTX{B9@r6g-8LP<&`mC&Y5kwUfd&-*+tJ|A<>IdkUBeCK;zb6wZW83#4h7mpY=aTsIp z4-XH6lfn1-C;n#u{aLV-z!4>pwgqBMz}`oYE+{L5enpzEVi{jB9y7-(oP zm?d%jI7N>!+PSD-V(7y4iPR5V?>0>;Uxee*W0?dx#4SrMKOOdpKyKOB$&TNh_AVbaL*o57uXmaU+GCcq$gFx zDFCbx4&N)6tN3*}`*ki`2d^0F=&BDs!-Jj|LcGO%XXP>GKhI+70bI`HIn~Z>FQ^pj zVJiWuLR`)l<&!3&7oqq5)e|N4=T^WW`%|Zj}V0v|Np69(EO1ZgW>yM1>yI27|p_0s?pEDB-DD0*Y`T3 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zNqKzQF0B~j{@FMwSf8#>TNjT9@74a3Ug6*S9j@oT&O^oT4}bl0-+$Y`{d}DCE4OFK z=RPk9{{LPJ`+JX^y+4-?VeFUTSXcLFEP3bCCXV{?Xd) zm)#HhT+6->{=ReSKd$!nsFv+5q(8JbmT7(5viAi^f5N)DFZ}E|`;o4={lWW)`elV& z{e3W_AFwq3s{WqcKkFA{&Sc~;{`YMEE2(SPGxfYW()P>lM{;Y$WOP;`*YjfPrBu=J sB<$~oFgr+`LsxKN>a}BL1!e06OZZC-X6l77x;R@;QYUAs)!F9%0D{Wn`Tzg` literal 0 HcmV?d00001 diff --git a/test/plovasp/converter/rpath.py b/test/plovasp/converter/rpath.py new file mode 100644 index 00000000..b5d349d4 --- /dev/null +++ b/test/plovasp/converter/rpath.py @@ -0,0 +1,5 @@ +r""" +The sole role of this module is to determine the current path by +examining rpath.__file__. +""" +pass diff --git a/test/plovasp/converter/runtest.sh b/test/plovasp/converter/runtest.sh new file mode 100755 index 00000000..4ceb1ca0 --- /dev/null +++ b/test/plovasp/converter/runtest.sh @@ -0,0 +1 @@ +PYTHONPATH=../../python:../../c:$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