mend

Author: the-hampel

test/python/plovasp/converter/svo.cfg

@@ -0,0 +1,16 @@
+[General]
+BASENAME = converter/svo
+
+[Group 1]
+SHELLS = 1
+NORMALIZE = True
+EWINDOW = -1.4 2.0
+
+[Shell 1]
+LSHELL = 2
+IONS = 2
+
+TRANSFORM = 1.0  0.0  0.0  0.0  0.0
+            0.0  1.0  0.0  0.0  0.0
+            0.0  0.0  0.0  1.0  0.0
+

test/python/plovasp/converter/svo.ref.h5

@@ -0,0 +1,42 @@
+
+import os
+import rpath
+_rpath = os.path.dirname(rpath.__file__) + '/'
+
+from triqs_dft_tools.converters.plovasp.converter import generate_and_output_as_text
+from triqs_dft_tools.converters import VaspConverter
+import mytest
+
+################################################################################
+#
+# TestConverterOneSite
+#
+################################################################################
+class TestConverterSVO(mytest.MyTestCase):
+    """
+    Function:
+
+    def generate_and_output_as_text(pars, el_struct)
+        and
+    VaspConverter
+
+    Scenarios:
+
+    - Parse config file and produce a correct converted h5-file
+    """
+# Scenario 1
+    def test_convert_svo(self):
+        generate_and_output_as_text(_rpath + 'svo.cfg', _rpath + 'svo/')
+
+        test_file = _rpath + 'svo.test.h5'
+        converter = VaspConverter(filename=_rpath + 'svo',
+                                  hdf_filename=test_file)
+
+        converter.convert_dft_input()
+
+        expected_file = _rpath + 'svo.ref.h5'
+        self.assertH5FileEqual(test_file, expected_file)
+
+if __name__ == '__main__':
+    import unittest
+    unittest.main(verbosity=2, buffer=False)