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improve previously useless tests
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Han Lin Mai committed Dec 26, 2023
1 parent d40487e commit 226f5e4
Showing 1 changed file with 104 additions and 2 deletions.
106 changes: 104 additions & 2 deletions tests/vasp/test_vasprun.py
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Original file line number Diff line number Diff line change
Expand Up @@ -48,6 +48,89 @@ def test_get_potentiostat_output(self):
self.assertIsNone(vp.get_potentiostat_output())

def test_parse_generator(self):
vasprun_data = {
'vasprun_1.xml': {
'program': 'vasp',
'version': '4.6.28',
'subversion': '25Jul05 complex parallel',
'platform': 'LinuxIFC',
'date': '2016 04 10',
'time': '17:29:20'
},
'vasprun_2.xml': {
'program': 'vasp',
'version': '5.3.5',
'subversion': '31Mar14 (build Apr 17 2014 15:55:21) complex parallel',
'platform': 'LinuxIFC',
'date': '2016 06 22',
'time': '20:08:33'
},
'vasprun_3.xml': {
'program': 'vasp',
'version': '5.3.5',
'subversion': '31Mar14 (build Dec 16 2016 13:46:59) complex parallel',
'platform': 'LinuxIFC',
'date': '2017 04 25',
'time': '19:09:22'
},
'vasprun_4.xml': {
'program': 'vasp',
'version': '5.3.5',
'subversion': '31Mar14 (build Dec 16 2016 13:46:59) complex parallel',
'platform': 'LinuxIFC',
'date': '2017 04 25',
'time': '19:47:01'
},
'vasprun_5.xml': {
'program': 'vasp',
'version': '5.3.5',
'subversion': '31Mar14 (build Dec 16 2016 13:46:59) complex parallel',
'platform': 'LinuxIFC',
'date': '2017 04 26',
'time': '12:55:54'
},
'vasprun_6.xml': {
'program': 'vasp',
'version': '5.4.1',
'subversion': '24Jun15 (build Dec 18 2016 09:48:16) gamma-only parallel',
'platform': 'IFC91_ompi',
'date': '2017 11 21',
'time': '15:01:21'
},
'vasprun_7.xml': {
'program': 'vasp',
'version': '5.4.4.18Apr17-6-g9f103f2a35',
'subversion': '(build Oct 10 2019 11:41:53) complex parallel',
'platform': 'LinuxIFC',
'date': '2019 12 02',
'time': '06:30:52'
},
'vasprun_8.xml': {
'program': 'vasp',
'version': '5.4.4.18Apr17-6-g9f103f2a35',
'subversion': '(build Oct 10 2019 11:41:53) complex parallel',
'platform': 'LinuxIFC',
'date': '2019 12 02',
'time': '06:30:52'
},
'vasprun_9.xml': {
'program': 'vasp',
'version': '5.4.4.18Apr17-6-g9f103f2a35',
'subversion': '(build Mar 04 2021 11:38:41) gamma-only parallel',
'platform': 'LinuxIFC',
'date': '2021 03 04',
'time': '11:39:31'
},
'vasprun_line.xml': {
'program': 'vasp',
'version': '5.4.1',
'subversion': '24Jun15 (build Dec 18 2016 09:36:42) complex parallel',
'platform': 'IFC91_ompi',
'date': '2019 03 19',
'time': '16:54:22'
}
}

for vp in self.vp_list:
self.assertIsInstance(vp.vasprun_dict["generator"], dict)
self.assertTrue("program" in vp.vasprun_dict["generator"].keys())
Expand All @@ -56,10 +139,29 @@ def test_parse_generator(self):
self.assertTrue("subversion" in vp.vasprun_dict["generator"].keys())
self.assertTrue("platform" in vp.vasprun_dict["generator"].keys())
self.assertTrue("date" in vp.vasprun_dict["generator"].keys())
self.assertEqual(vp.vasprun_dict["generator"], vasprun_data[os.path.basename(vp.filename)])


def test_parse_incar(self):
for vp in self.vp_list:
self.assertIsInstance(vp.vasprun_dict["incar"], dict)
expected_incar_outputs = {
'vasprun_1.xml': {'SYSTEM': 'passivated_AlN_vacuum_118.0', 'ISTART': 0, 'PREC': 'accurate', 'ALGO': 'Fast', 'ICHARG': 2, 'NELM': 40, 'NELMDL': -5, 'NELMIN': 8, 'EDIFF': 1e-05, 'EDIFFG': 0.001, 'IBRION': 1, 'NSW': 10, 'ISIF': 2, 'ENCUT': 500.0, 'LREAL': False, 'ISMEAR': 2, 'SIGMA': 0.1, 'LWAVE': False, 'LCHARG': False, 'LVTOT': False, 'REF_TYPE': 'none'},
'vasprun_2.xml': {'SYSTEM': 'ToDo', 'ISTART': 0, 'PREC': 'accurate', 'ALGO': 'Fast', 'NELM': 300, 'IBRION': -1, 'ENCUT': 400.0, 'LREAL': False, 'SIGMA': 0.1, 'LCHARG': True, 'LVTOT': True, 'LORBIT': False, 'LDIPOL': True, 'IDIPOL': 3, 'DIP%EFIELD': -0.01},
'vasprun_3.xml': {'SYSTEM': 'ToDo', 'PREC': 'accurate', 'ALGO': 'Fast', 'NELM': 60, 'IBRION': -1, 'ENCUT': 250.0, 'LREAL': False, 'LWAVE': False, 'LORBIT': False},
'vasprun_4.xml': {'SYSTEM': 'ToDo', 'PREC': 'accurate', 'ALGO': 'Fast', 'NELM': 60, 'IBRION': -1, 'ENCUT': 250.0, 'LREAL': False, 'LWAVE': False, 'LORBIT': False},
'vasprun_5.xml': {'SYSTEM': 'ToDo', 'PREC': 'accurate', 'ALGO': 'Fast', 'NELM': 60, 'IBRION': -1, 'ENCUT': 250.0, 'LREAL': False, 'LWAVE': False, 'LORBIT': False},
'vasprun_6.xml': {'SYSTEM': 'ToDo', 'ISTART': 1, 'PREC': 'accurate', 'ALGO': 'Fast', 'NELM': 200, 'IBRION': -1, 'EDIFF': 1e-06, 'ISYM': 0, 'ENCUT': 500.0, 'LREAL': 'Auto', 'ISMEAR': -1, 'SIGMA': 0.1, 'LWAVE': True, 'LCHARG': True, 'LVTOT': True, 'LVHAR': True, 'LORBIT': False, 'KPOINT_BSE': [-1, 0, 0, 0], 'LDIPOL': True, 'IDIPOL': 3, 'DIPOL': [0.0, 0.0, 0.31870518]},
'vasprun_7.xml': {'SYSTEM': 'pseudo_H', 'PREC': 'accurate', 'ALGO': 'Fast', 'NELM': 400, 'IBRION': -1, 'LREAL': False, 'LWAVE': False, 'LORBIT': 0, 'KPOINT_BSE': [-1, 0, 0, 0]},
'vasprun_8.xml': {'SYSTEM': 'pseudo_H', 'PREC': 'accurate', 'ALGO': 'Fast', 'NELM': 400, 'IBRION': -1, 'LREAL': False, 'LWAVE': False, 'LORBIT': 0, 'KPOINT_BSE': [-1, 0, 0, 0]},
'vasprun_9.xml': {'SYSTEM': 'Ge.water', 'PREC': 'normal', 'ALGO': 'FAST', 'NELM': 100, 'IBRION': 0, 'EDIFF': 1e-05, 'EDIFFG': -0.01, 'NSW': 2, 'IWAVPR': 10, 'ISYM': 0, 'ENCUT': 400.0, 'POTIM': 0.5, 'TEBEG': 400.0, 'SMASS': -3.0, 'LREAL': 'A', 'ISMEAR': 0, 'SIGMA': 0.05, 'LWAVE': False, 'LCHARG': False, 'LVTOT': True, 'LVHAR': True, 'MDALGO': 5, 'CSVRTAU': 400.0, 'ICCE': 4, 'CCETYP': 3, 'POTTAU': 100.0, 'UBEG': 0.0, 'POTCAP': 0.03339719, 'ILOC': 3, 'KPOINT_BSE': [-1, 0, 0, 0], 'LDIPOL': True, 'IDIPOL': 3, 'DIPOL': [0.0, 0.0, 0.337978]},
'vasprun_line.xml': {'SYSTEM': 'Test2', 'ISTART': 0, 'PREC': 'high', 'ALGO': 'FAST', 'ICHARG': 11, 'NELM': 400, 'EDIFF': 1e-07, 'ENCUT': 450.0, 'LREAL': False, 'ISMEAR': 1, 'SIGMA': 0.1, 'LWAVE': False, 'LCHARG': True, 'LORBIT': False, 'KPOINT_BSE': [-1, 0, 0, 0]}
}

for _, vp in enumerate(self.vp_list):
filename = os.path.basename(vp.filename) # Extract filename
self.assertIn(filename, expected_incar_outputs) # Ensure expected output is defined for this file
expected_incar = expected_incar_outputs[filename]
actual_incar = vp.vasprun_dict["incar"]
self.assertEqual(actual_incar, expected_incar)

def test_parse_kpoints(self):
for vp in self.vp_list:
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