From 82cc06d41e2aeb8be3ac0904ae3aed46dc231f20 Mon Sep 17 00:00:00 2001 From: "Oleg E. Peil" Date: Thu, 19 Feb 2015 14:48:45 +0100 Subject: [PATCH] Added a test suite for module 'vaspio' --- python/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 ++ python/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 + 17 files changed, 1235 insertions(+) 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 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 +++ b/python/converters/vasp/test/vaspio/DOSCAR.example @@ -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 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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) +