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Merged in fixing_aiida_tests_for_jenkins (pull request aiidateam#93)
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Fixing aiida tests for jenkins
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@fernandogargiulo1986
fernandogargiulo1986 committed Nov 21, 2016
2 parents 6fe14ab + 5d78c01 commit 533edfc
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Showing 16 changed files with 1,362 additions and 40 deletions.
40 changes: 22 additions & 18 deletions aiida/backends/djsite/db/subtests/nwchem.py
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Original file line number Diff line number Diff line change
Expand Up @@ -46,6 +46,7 @@ def test_1(self):
'nwpw': {'ewald_ncut': 8, 'simulation_cell': '\n ngrid 16 16 16\n end'}
},
'basis_set': {},
'basis_set_option': 'cartesian',
'charge': 0,
'operation': 'optimize',
'spin_multiplicity': None,
Expand All @@ -70,8 +71,11 @@ def test_1(self):
])
s = StructureData(ase=a)

self.assertEquals(_prepare_pymatgen_dict(par,s),
'''set nwpw:minimizer 2
## Test 1
# Input file string prodiced by pymatgen
app = _prepare_pymatgen_dict(par, s)
# Target input file
target_string = '''set nwpw:minimizer 2
set nwpw:psi_nolattice .true.
set includestress .true.
geometry units au center noautosym noautoz print
Expand All @@ -87,30 +91,31 @@ def test_1(self):
title "pspw optimize"
charge 0
basis
basis cartesian
end
driver
clear
maxiter 40
clear \n maxiter 40
end
nwpw
ewald_ncut 8
simulation_cell
ngrid 16 16 16
simulation_cell \n ngrid 16 16 16
end
end
task pspw optimize
''')
'''
self.assertEquals(app, target_string)

## Test 2
par['add_cell'] = True

self.assertEquals(_prepare_pymatgen_dict(par,s),
'''set nwpw:minimizer 2
# Input file string prodiced by pymatgen
app = _prepare_pymatgen_dict(par, s)
# Target input file
target_string = '''set nwpw:minimizer 2
set nwpw:psi_nolattice .true.
set includestress .true.
geometry units au center noautosym noautoz print
system crystal
geometry units au center noautosym noautoz print \n system crystal
lat_a 8.277
lat_b 8.277
lat_c 8.277
Expand All @@ -130,18 +135,17 @@ def test_1(self):
title "pspw optimize"
charge 0
basis
basis cartesian
end
driver
clear
maxiter 40
clear \n maxiter 40
end
nwpw
ewald_ncut 8
simulation_cell
ngrid 16 16 16
simulation_cell \n ngrid 16 16 16
end
end
task pspw optimize
''')
'''
self.assertEquals(app, target_string)
2 changes: 1 addition & 1 deletion aiida/backends/djsite/db/subtests/parser_tests/test_nwchem_nwcpymatgen_1/_aiida_checks.json
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Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,7 @@
"energies": [
{
"comparison": "AlmostEqual",
"value": [ -2057.990209422463 ]
"value": [ -2057.9902827834667 ]
}
]
},
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447 changes: 446 additions & 1 deletion aiida/backends/djsite/db/subtests/parser_tests/test_nwchem_nwcpymatgen_1/data.json
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93 changes: 92 additions & 1 deletion aiida/backends/djsite/db/subtests/parser_tests/test_nwchem_nwcpymatgen_1/metadata.json
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@@ -1 +1,92 @@
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},
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"aiida.backends.djsite.db.models.DbLink": {
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}
2 changes: 1 addition & 1 deletion ...ds/djsite/db/subtests/parser_tests/test_quantumespresso_pw_bands_without_labels/data.json
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96 changes: 95 additions & 1 deletion ...jsite/db/subtests/parser_tests/test_quantumespresso_pw_bands_without_labels/metadata.json
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Original file line number Diff line number Diff line change
@@ -1 +1,95 @@
{"export_version": "0.1", "aiida_version": "0.4.1", "unique_identifiers": {"aiida.djsite.db.models.DbNode": "uuid", "aiida.djsite.db.models.DbUser": "email", "aiida.djsite.db.models.DbComputer": "uuid", "aiida.djsite.db.models.DbLink": null, "aiida.djsite.db.models.DbGroup": "uuid", "aiida.djsite.db.models.DbAttribute": null}, "all_fields_info": {"aiida.djsite.db.models.DbNode": {"nodeversion": {}, "description": {}, "dbcomputer": {"related_name": "dbnodes", "requires": "aiida.djsite.db.models.DbComputer"}, "ctime": {"convert_type": "date"}, "user": {"related_name": "dbnodes", "requires": "aiida.djsite.db.models.DbUser"}, "mtime": {"convert_type": "date"}, "label": {}, "type": {}, "public": {}, "uuid": {}}, "aiida.djsite.db.models.DbUser": {"first_name": {}, "last_name": {}, "email": {}, "institution": {}}, "aiida.djsite.db.models.DbComputer": {"description": {}, "transport_params": {}, "hostname": {}, "enabled": {}, "name": {}, "transport_type": {}, "metadata": {}, "scheduler_type": {}, "uuid": {}}, "aiida.djsite.db.models.DbGroup": {"description": {}, "name": {}, "user": {"related_name": "dbgroups", "requires": "aiida.djsite.db.models.DbUser"}, "time": {"convert_type": "date"}, "type": {}, "uuid": {}}, "aiida.djsite.db.models.DbLink": {"input": {"related_name": "output_links", "requires": "aiida.djsite.db.models.DbNode"}, "label": {}, "output": {"related_name": "input_links", "requires": "aiida.djsite.db.models.DbNode"}}, "aiida.djsite.db.models.DbAttribute": {"dbnode": {"related_name": "dbattributes", "requires": "aiida.djsite.db.models.DbNode"}, "dval": {"convert_type": "date"}, "datatype": {}, "fval": {}, "tval": {}, "key": {}, "ival": {}, "bval": {}}}}
{
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"Converted from version 0.1 to 0.2 with external script."
],
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}
}
}
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