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.

python/converters/vasp/test/_inpconf/.gitignore

@@ -0,0 +1 @@
+*.pyc

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)
+
+

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
+
+

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
+
+

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

python/converters/vasp/test/_inpconf/input_test_2.cfg

@@ -0,0 +1,3 @@
+[Shell 1]
+LSHELL = 2
+IONS = 1..4

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
+
+

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
+
+

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
+

python/converters/vasp/test/_inpconf/parse_shells_1.cfg

@@ -0,0 +1,4 @@
+[General]
+
+[Group 1]
+

python/converters/vasp/test/_inpconf/parse_shells_2.cfg

@@ -0,0 +1,5 @@
+[General]
+
+[Group 1]
+
+[Shell x]

python/converters/vasp/test/_inpconf/parse_shells_3.cfg

@@ -0,0 +1,7 @@
+[General]
+
+[Group 1]
+
+[Shell 1]
+LSHELL = 2
+

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
+

python/converters/vasp/test/_inpconf/runtest.sh

@@ -0,0 +1 @@
+PYTHONPATH=../../python:../../c:$PYTHONPATH python $1

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

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)
+
+
+

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)
+

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)
+
+

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)
+ 

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)
+
+

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)
+
+

python/converters/vasp/test/_plocar_io/.gitignore

@@ -0,0 +1,2 @@
+*.pyc
+*.test

python/converters/vasp/test/_plocar_io/PLOCAR.noprec

@@ -0,0 +1,259 @@
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+0000010: 0900 0000 0900 0000 0000 0000 0900 0000  ................
+0000020: 0000 0000 0000 0040 c09b 42b4 952c 303e  .......@..B..,0>
+0000030: 0000 0000 0000 0000 876a f460 f6ec d93f  .........j.`...?
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+0000160: 0000 0000 0000 0000 5f10 eece 9bc5 e7bf  ........_.......
+0000170: 0000 0000 0000 0000 c756 8fc2 d323 bc3f  .........V...#.?
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python/converters/vasp/test/_plocar_io/PLOCAR.prec8.out

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+

python/converters/vasp/test/_plocar_io/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, 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))
+
+

python/converters/vasp/test/_plocar_io/runtest.sh

@@ -0,0 +1 @@
+PYTHONPATH=../../python:../../c:$PYTHONPATH python $1

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)
+
+
+
+

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)
+

python/converters/vasp/test/_plotools/.gitignore

@@ -0,0 +1,2 @@
+*.pyc
+*.test

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
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+    -31.928 -0.2188E+00 -0.3670E-01
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+    -31.586  0.8403E+01  0.2891E+01
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+     -6.303  0.0000E+00  0.0000E+00  0.0000E+00
+     -6.132  0.0000E+00  0.0000E+00  0.0000E+00
+     -5.961  0.0000E+00  0.0000E+00  0.0000E+00
+     -5.791  0.0000E+00  0.0000E+00  0.0000E+00
+     -5.620  0.0000E+00  0.0000E+00  0.0000E+00
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+     -5.278  0.0000E+00  0.0000E+00  0.0000E+00
+     -5.107  0.0000E+00  0.0000E+00  0.0000E+00
+     -4.936  0.0000E+00  0.0000E+00  0.0000E+00
+     -4.766  0.0000E+00  0.0000E+00  0.0000E+00
+     -4.595  0.0000E+00  0.0000E+00  0.0000E+00
+     -4.424  0.0000E+00  0.0000E+00  0.0000E+00
+     -4.253  0.0000E+00  0.0000E+00  0.0000E+00
+     -4.082  0.0000E+00  0.0000E+00  0.0000E+00
+     -3.911  0.0000E+00  0.0000E+00  0.0000E+00
+     -3.741  0.0000E+00  0.0000E+00  0.0000E+00
+     -3.570  0.0000E+00  0.0000E+00  0.0000E+00
+     -3.399  0.0000E+00  0.0000E+00  0.0000E+00
+     -3.228  0.0000E+00  0.0000E+00  0.0000E+00
+     -3.057  0.0000E+00  0.0000E+00  0.0000E+00
+     -2.886  0.0000E+00  0.0000E+00  0.0000E+00
+     -2.716  0.0000E+00  0.0000E+00  0.0000E+00
+     -2.545  0.0000E+00  0.0000E+00  0.0000E+00
+     -2.374  0.0000E+00  0.0000E+00  0.0000E+00
+     -2.203  0.0000E+00  0.0000E+00  0.0000E+00
+     -2.032  0.0000E+00  0.0000E+00  0.0000E+00
+     -1.861  0.0000E+00  0.0000E+00  0.0000E+00
+     -1.691  0.8099E-32  0.1367E-62  0.1622E-42
+     -1.520  0.2309E-20  0.3896E-51  0.4625E-31
+     -1.349  0.1558E-11  0.2629E-42  0.3121E-22
+     -1.178  0.1995E-05  0.3366E-36  0.3996E-16
+     -1.007  0.1093E-02  0.1845E-33  0.2190E-13
+     -0.836  0.6089E-01  0.1027E-31  0.1220E-11
+     -0.666  0.1738E+00  0.2932E-31  0.3481E-11
+     -0.495 -0.2951E-02 -0.4980E-33 -0.5912E-13
+     -0.324  0.2789E-04  0.4705E-35  0.5586E-15
+     -0.153  0.1299E-09  0.2193E-40  0.2603E-20
+      0.018  0.0000E+00  0.0000E+00  0.0000E+00
+      0.189  0.0000E+00  0.0000E+00  0.0000E+00
+      0.359  0.0000E+00  0.0000E+00  0.0000E+00
+      0.530  0.0000E+00  0.0000E+00  0.0000E+00
+      0.701  0.0000E+00  0.0000E+00  0.0000E+00
+      0.872  0.0000E+00  0.0000E+00  0.0000E+00
+      1.043  0.0000E+00  0.0000E+00  0.0000E+00
+      1.213  0.0000E+00  0.0000E+00  0.0000E+00
+      1.384  0.3864E-26  0.8487E-27  0.4497E-26
+      1.555  0.9904E-16  0.2176E-16  0.1153E-15
+      1.726  0.5665E-08  0.1244E-08  0.6594E-08
+      1.897  0.4940E-03  0.1085E-03  0.5750E-03
+      2.068 -0.4603E-01 -0.1011E-01 -0.5358E-01
+      2.238  0.1317E+01  0.2892E+00  0.1533E+01
+      2.409  0.1176E+00  0.2582E-01  0.1368E+00
+      2.580  0.6212E-02  0.1365E-02  0.7230E-02
+      2.751  0.2753E-05  0.6047E-06  0.3204E-05
+      2.922  0.8456E-09  0.1593E-08  0.8831E-08
+      3.093  0.5951E-04  0.1122E-03  0.6221E-03
+      3.263 -0.5066E-02 -0.9550E-02 -0.5296E-01
+      3.434  0.1306E+00  0.2462E+00  0.1365E+01
+      3.605  0.7168E-02  0.1351E-01  0.5448E-01
+      3.776  0.1498E-02  0.1115E-02  0.1449E+01
+      3.947  0.3581E-01  0.2981E-02  0.1090E+01
+      4.118  0.1593E+00  0.1326E-01  0.2235E+01
+      4.288 -0.3799E-02 -0.3160E-03 -0.5305E-01
+      4.459  0.3529E-04  0.1850E-02  0.9953E-02
+      4.630  0.2305E-09 -0.3490E-01 -0.2077E+00
+      4.801  0.1012E-11  0.9395E+00  0.7761E+01
+      4.972 -0.4885E-13 -0.4536E-01  0.1311E+01
+      5.143  0.1235E-14  0.1147E-02  0.2449E-01
+      5.313  0.5375E-11  0.5226E-07  0.6163E-04
+      5.484  0.4760E-05  0.1406E-04  0.3678E-04
+      5.655  0.1115E-02  0.3295E-02  0.8762E-02
+      5.826  0.1092E+00  0.3226E+00  0.8285E+00
+      5.997  0.1975E+00  0.5835E+00  0.2436E+01
+      6.168 -0.1863E-02 -0.5502E-02  0.3082E+00
+      6.338  0.2204E-04  0.6510E-04  0.5891E-02
+      6.509  0.7017E-10  0.2073E-09  0.1064E-04
+      6.680  0.9358E-23  0.1488E-18  0.8389E-11
+      6.851  0.1030E-21  0.3246E-10  0.6418E-09
+      7.022  0.3923E-16  0.1237E-04  0.2446E-03
+      7.193 -0.2406E-14 -0.7587E-03 -0.1500E-01
+      7.363  0.2299E-10  0.1331E+00  0.2633E+01
+      7.534  0.2215E-05  0.9189E-01  0.1819E+01
+      7.705 -0.2154E-03 -0.4014E-03 -0.1353E+00
+      7.876  0.6585E-02  0.3074E-01  0.4480E+01
+      8.047  0.7363E-03  0.3778E-02  0.1344E+01
+      8.218  0.3293E-04  0.8301E-02  0.3896E+01
+      8.388  0.1716E-07  0.7527E-01  0.8529E+01
+      8.559  0.3604E-10  0.7904E-02  0.2641E+01
+      8.730  0.4255E-10  0.4352E-01  0.4011E+01
+      8.901 -0.9775E-12 -0.9930E-03 -0.9195E-01
+      9.072  0.9084E-14  0.9189E-05  0.8537E-03
+      9.243  0.5648E-19  0.5713E-10  0.5308E-08
+      9.413  0.0000E+00  0.0000E+00  0.0000E+00
+      9.584  0.0000E+00  0.0000E+00  0.0000E+00
+      9.755  0.0000E+00  0.0000E+00  0.0000E+00
+      9.926  0.0000E+00  0.0000E+00  0.0000E+00
+     10.097  0.9369E-38  0.9180E-38  0.1894E-37
+     10.268  0.4418E-25  0.4329E-25  0.8930E-25
+     10.438  0.5159E-15  0.5055E-15  0.1043E-14
+     10.609  0.1311E-07  0.1285E-07  0.2650E-07
+     10.780  0.4524E-03  0.4432E-03  0.9144E-03
+     10.951 -0.2549E-01 -0.2498E-01 -0.5153E-01
+     11.122  0.5333E+00  0.5226E+00  0.1078E+01
+     11.293 -0.8611E-02 -0.8437E-02 -0.1741E-01
+     11.463  0.1436E-02  0.1407E-02  0.2902E-02
+     11.634  0.2049E-06  0.2008E-06  0.4142E-06
+     11.805  0.2993E-13  0.2933E-13  0.6050E-13
+     11.976  0.0000E+00  0.0000E+00  0.0000E+00
+     12.147  0.0000E+00  0.0000E+00  0.0000E+00
+     12.318  0.0000E+00  0.0000E+00  0.0000E+00
+     12.488  0.0000E+00  0.0000E+00  0.0000E+00
+     12.659  0.0000E+00  0.0000E+00  0.0000E+00
+     12.830  0.0000E+00  0.0000E+00  0.0000E+00
+     13.001  0.0000E+00  0.0000E+00  0.0000E+00
+     13.172  0.0000E+00  0.0000E+00  0.0000E+00
+     13.343  0.0000E+00  0.0000E+00  0.0000E+00
+     13.513  0.0000E+00  0.0000E+00  0.0000E+00
+     13.684  0.0000E+00  0.0000E+00  0.0000E+00
+     13.855  0.3209E-47  0.3498E-34  0.5894E-34
+     14.026  0.3601E-35  0.3925E-22  0.6614E-22
+     14.197  0.9807E-26  0.1069E-12  0.1802E-12
+     14.368  0.5466E-19  0.5958E-06  0.1004E-05
+     14.538  0.2931E-15  0.3195E-02  0.5384E-02
+     14.709  0.9435E-16  0.1028E-02  0.1733E-02
+     14.880  0.9327E-13  0.1017E+01  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

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

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

python/converters/vasp/test/_plotools/POSCAR

@@ -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
+

python/converters/vasp/test/_plotools/densmat.out

@@ -0,0 +1,10 @@
+density matrix: [[[[  2.71066432e-01  -1.07856040e-02   9.07814858e-03  -2.60324510e-01
+     -2.14321077e-09]
+   [ -1.07856040e-02   2.97099774e-01   9.52322235e-02  -1.38848431e-02
+     -1.97357976e-01]
+   [  9.07814858e-03   9.52322235e-02   1.42730494e-01   4.53909162e-03
+     -4.31946315e-02]
+   [ -2.60324510e-01  -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]]]]

python/converters/vasp/test/_plotools/example.cfg

@@ -0,0 +1,8 @@
+
+[Shell 1]
+LSHELL = 2
+IONS = 1
+EMIN = -15.0
+EMAX = 5.0
+
+

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))
+
+

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)
+    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  (1.02242869726e-09+0j)
+    3  (1.47169805231e-08+0j)
+    4  (0.529840826988+0j)
+    5  (8.58095106082e-09+0j)
+    1  (-5.59593660299e-09+0j)
+    2  (-0.46026712656+0j)
+    3  (-0.189698129892+0j)
+    4  (-3.64733043767e-09+0j)
+    5  (0.328566819429+0j)
+    1  (-5.92653073284e-08+0j)
+    2  (-0.511403858662+0j)
+    3  (0.342116594315+0j)
+    4  (-5.81566510505e-08+0j)
+    5  (-0.592563331127+0j)
+    1  (9.17969966707e-09+0j)
+    2  (3.7528921637e-10+0j)
+    3  (0.743389487267+0j)
+    4  (-7.80711495452e-09+0j)
+    5  (0.429196119308+0j)
+    1  (-0.60352396965+0j)
+    2  (5.06060757743e-07+0j)
+    3  (1.02901012156e-07+0j)
+    4  (-0.60352396965+0j)
+    5  (-1.76288821763e-07+0j)
+3  7
+    1  (-0.157831609249+0j)
+    2  (0.157831639051+0j)
+    3  (1.93573299612e-08+0j)
+    4  (0.157831639051+0j)
+    5  (5.40782289825e-14+0j)
+    1  (-1.07380124348e-07+0j)
+    2  (-0.227066069841+0j)
+    3  (-1.22580686934e-07+0j)
+    4  (0.227065965533+0j)
+    5  (0.299297988415+0j)
+    1  (0.115845791996+0j)
+    2  (0.057922616601+0j)
+    3  (0.13223952055+0j)
+    4  (0.0579231306911+0j)
+    5  (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)

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  (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  (1.02242869726e-09+0j)
+    3  (1.47169805231e-08+0j)
+    4  (0.529840826988+0j)
+    5  (8.58095106082e-09+0j)
+    1  (-5.59593660299e-09+0j)
+    2  (-0.46026712656+0j)
+    3  (-0.189698129892+0j)
+    4  (-3.64733043767e-09+0j)
+    5  (0.328566819429+0j)
+    1  (-5.92653073284e-08+0j)
+    2  (-0.511403858662+0j)
+    3  (0.342116594315+0j)
+    4  (-5.81566510505e-08+0j)
+    5  (-0.592563331127+0j)
+    1  (9.17969966707e-09+0j)
+    2  (3.7528921637e-10+0j)
+    3  (0.743389487267+0j)
+    4  (-7.80711495452e-09+0j)
+    5  (0.429196119308+0j)
+    1  (-0.60352396965+0j)
+    2  (5.06060757743e-07+0j)
+    3  (1.02901012156e-07+0j)
+    4  (-0.60352396965+0j)
+    5  (-1.76288821763e-07+0j)
+3  7
+    1  (-0.157831609249+0j)
+    2  (0.157831639051+0j)
+    3  (1.93573299612e-08+0j)
+    4  (0.157831639051+0j)
+    5  (5.40782289825e-14+0j)
+    1  (-1.07380124348e-07+0j)
+    2  (-0.227066069841+0j)
+    3  (-1.22580686934e-07+0j)
+    4  (0.227065965533+0j)
+    5  (0.299297988415+0j)
+    1  (0.115845791996+0j)
+    2  (0.057922616601+0j)
+    3  (0.13223952055+0j)
+    4  (0.0579231306911+0j)
+    5  (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)

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  (1.02242869726e-09+0j)
+    3  (1.47169805231e-08+0j)
+    4  (0.529840826988+0j)
+    5  (8.58095106082e-09+0j)
+    1  (-5.59593660299e-09+0j)
+    2  (-0.46026712656+0j)
+    3  (-0.189698129892+0j)
+    4  (-3.64733043767e-09+0j)
+    5  (0.328566819429+0j)
+    1  (-5.92653073284e-08+0j)
+    2  (-0.511403858662+0j)
+    3  (0.342116594315+0j)
+    4  (-5.81566510505e-08+0j)
+    5  (-0.592563331127+0j)
+    1  (9.17969966707e-09+0j)
+    2  (3.7528921637e-10+0j)
+    3  (0.743389487267+0j)
+    4  (-7.80711495452e-09+0j)
+    5  (0.429196119308+0j)
+    1  (-0.60352396965+0j)
+    2  (5.06060757743e-07+0j)
+    3  (1.02901012156e-07+0j)
+    4  (-0.60352396965+0j)
+    5  (-1.76288821763e-07+0j)
+3  7
+    1  (-0.157831609249+0j)
+    2  (0.157831639051+0j)
+    3  (1.93573299612e-08+0j)
+    4  (0.157831639051+0j)
+    5  (5.40782289825e-14+0j)
+    1  (-1.07380124348e-07+0j)
+    2  (-0.227066069841+0j)
+    3  (-1.22580686934e-07+0j)
+    4  (0.227065965533+0j)
+    5  (0.299297988415+0j)
+    1  (0.115845791996+0j)
+    2  (0.057922616601+0j)
+    3  (0.13223952055+0j)
+    4  (0.0579231306911+0j)
+    5  (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)

python/converters/vasp/test/_plotools/runtest.sh

@@ -0,0 +1 @@
+PYTHONPATH=../../python:../../c:$PYTHONPATH python $1

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
+

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)
+

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)
+

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)
+ 

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)
+
+

python/converters/vasp/test/_vaspio/.gitignore

@@ -0,0 +1,2 @@
+*.pyc
+*.test

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                                       
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+     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

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

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]]]

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

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]]

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

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]]

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
+

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.]])]

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))
+
+

python/converters/vasp/test/_vaspio/runtest.sh

@@ -0,0 +1 @@
+PYTHONPATH=../../python:../../c:$PYTHONPATH python $1

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)
+

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)
+

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)
+
+

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)
+

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)
+

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

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)
+