mirror of https://github.com/abinit/abipy.git
Fix issue with unit tests for Xcrysden
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TODO.rst
2
TODO.rst
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@ -16,3 +16,5 @@ TODO List
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#. ecut is not reported in the GSR file.
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#. ecut is not reported in the GSR file.
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#. Move unit conversion to NetcdfReader e.g reader.read_value(varname, unit=None)
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#. Move unit conversion to NetcdfReader e.g reader.read_value(varname, unit=None)
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#. Write new unit tests for Xcrysden and the other visualizers (move these tools to pymatgen?)
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@ -26,6 +26,12 @@ class AbipyTest(TestCase):
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def assert_equal(actual, desired, err_msg='', verbose=True):
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def assert_equal(actual, desired, err_msg='', verbose=True):
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return nptu.assert_equal(actual, desired, err_msg=err_msg, verbose=verbose)
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return nptu.assert_equal(actual, desired, err_msg=err_msg, verbose=verbose)
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@staticmethod
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def which(program):
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"""Returns full path to a executable. None if not found or not executable."""
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from pymatgen.util.io_utils import which
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return which(program)
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class AbipyFileTest(AbipyTest):
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class AbipyFileTest(AbipyTest):
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"""
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"""
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@ -35,9 +35,10 @@ class TestDensity(AbipyTest):
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self.assert_almost_equal(nelect_calc, nelect_file)
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self.assert_almost_equal(nelect_calc, nelect_file)
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self.assert_almost_equal(rhog_tot[0,0,0] * structure.volume, nelect_file)
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self.assert_almost_equal(rhog_tot[0,0,0] * structure.volume, nelect_file)
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# Export data in xsf format.
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if self.which("xcrysden") is not None:
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visu = den.export(".xsf")
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# Export data in xsf format.
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self.assertTrue(callable(visu))
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visu = den.export(".xsf")
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self.assertTrue(callable(visu))
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if __name__ == "__main__":
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if __name__ == "__main__":
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@ -24,8 +24,9 @@ class TestStructure(AbipyTest):
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# Call pymatgen machinery to get the high-symmetry stars.
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# Call pymatgen machinery to get the high-symmetry stars.
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print(structure.hsym_stars)
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print(structure.hsym_stars)
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# Export data in Xcrysden format.
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if self.which("xcrysden") is not None:
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structure.export(".xsf")
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# Export data in Xcrysden format.
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structure.export(".xsf")
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if __name__ == "__main__":
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if __name__ == "__main__":
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@ -37,7 +37,8 @@ class TestWFKFile(AbipyTest):
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same_ug = wave.gsphere.fromfftmesh(wave.mesh, ug_mesh)
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same_ug = wave.gsphere.fromfftmesh(wave.mesh, ug_mesh)
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self.assert_almost_equal(wave.ug, same_ug)
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self.assert_almost_equal(wave.ug, same_ug)
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wave.export_ur2(".xsf", structure)
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if self.which("xcrysden") is not None:
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wave.export_ur2(".xsf", structure)
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#print wave.ug.shape, same_ug.shape
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#print wave.ug.shape, same_ug.shape
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#for idx, g in enumerate(wave.gvecs):
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#for idx, g in enumerate(wave.gvecs):
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