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......@@ -40,6 +40,12 @@ def test_misc():
asserts_basic(archive)
asserts_basic_code_specific(archive)
# Displacement of atoms
filepath = "./misc/displacement/fe50_x8_l0_re.cryst.out"
archive = parse(filepath)
asserts_basic(archive)
asserts_basic_code_specific(archive)
def test_xc_functionals():
"""Tests that different kinds of XC functionals are correctly identified.
......@@ -87,6 +93,16 @@ def test_molecule():
method = archive.section_run[0].section_method[0]
assert method.XC_functional == "1.0*HYB_GGA_XC_PBEH"
def test_surface():
"""Tests that surface calculations are parsed correctly.
"""
filepath = "./surface/w221_sr_pbe0.cryst.out"
archive = parse(filepath)
asserts_basic(archive, system_type="2D")
asserts_basic_code_specific(archive, system_type="2D")
def test_single_point_dft():
"""Tests that single point DFT calculations are parsed succesfully.
"""
......@@ -245,7 +261,7 @@ def asserts_basic_code_specific(archive, method_type="DFT", system_type="3D", ru
assert method.x_crystal_tol_pseudo_overlap_p is not None
assert method.x_crystal_pole_order is not None
assert method.x_crystal_type_of_calculation is not None
if system_type != "0D":
if system_type == "3D":
assert method.x_crystal_is1 is not None
assert method.x_crystal_is2 is not None
assert method.x_crystal_is3 is not None
......@@ -320,4 +336,5 @@ if __name__ == "__main__":
test_dos()
test_xc_functionals()
test_molecule()
test_surface()
test_misc()
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