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Adding ENVIRON namelists #703

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a991ec6
Added boundary and electrostatic namelists for ENVIRON
Jun 5, 2021
d2691b8
Added example environ calculation for testing purposes
Jun 5, 2021
a134570
Merge branch 'aiidateam:develop' into develop
sudarshanv01 Jul 11, 2021
d753459
Added test for generating Environ namelist
Jul 11, 2021
726b355
Added some documentation about how to run Environ and some enabled pa…
Jul 11, 2021
64161bc
Fixed typo in parsing of Environ
Jul 15, 2021
12be851
Merge branch 'develop' into develop
mbercx Jul 22, 2021
9fc3a1a
Added tests to pw parser and calculation and added log to exception o…
Jul 23, 2021
b5d2859
Merge branch 'develop' of git+ssh://github.com/sudarshanv01/aiida-qua…
Jul 23, 2021
29e0574
Merge branch 'develop' of git+ssh://github.com/sudarshanv01/aiida-qua…
Jul 23, 2021
894b95a
Merge branch 'develop' of git+ssh://github.com/sudarshanv01/aiida-qua…
Jul 23, 2021
e38ddf1
Merge branch 'develop' of github.com:sudarshanv01/aiida-quantumespres…
Aug 7, 2021
8f0bb86
Make environ tests work in both calculations and parser
Aug 7, 2021
1f6dd1b
Changes from pre-commit to Environ test
Aug 7, 2021
db7d722
Changes from pre-commit to Environ test
Aug 7, 2021
f657f45
Added parser test, calculation files for Environ
Nov 21, 2021
9ef55c5
Added parser test, calculation files for Environ
Nov 21, 2021
4168fee
Added parser test, calculation files for Environ
Nov 21, 2021
5009842
Run environ calculation parser only if it is an environ calculation.
Nov 22, 2021
3d13abb
Merge environ namelists test into one
Nov 22, 2021
90aae90
Fixed is_environ tag
Nov 22, 2021
acb2d0a
Update docs/source/user_guide/get_started/examples/pw_tutorial.rst
sudarshanv01 Nov 23, 2021
c8016b8
Update tests/conftest.py
sudarshanv01 Nov 23, 2021
fe50cfa
Update tests/conftest.py
sudarshanv01 Nov 23, 2021
5764e4f
Update tests/parsers/test_pw.py
sudarshanv01 Nov 23, 2021
ed7e70c
Update tests/calculations/test_pw.py
sudarshanv01 Nov 23, 2021
94d1e85
Update tests/parsers/test_pw.py
sudarshanv01 Nov 23, 2021
2e5bc1b
Removed Pt structure from conftest
Nov 23, 2021
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Added parser test, calculation files for Environ
Sudarshan Vijay committed Nov 21, 2021
commit 9ef55c591a4b39025800ec98aa0bb5fe416debbd
5 changes: 3 additions & 2 deletions tests/parsers/test_pw.py
Original file line number Diff line number Diff line change
@@ -11,7 +11,7 @@
def generate_inputs(generate_structure):
"""Return only those inputs that the parser will expect to be there."""

def _generate_inputs(calculation_type='scf', parameters=None, settings=None, metadata=None,structure_id='silicon'):
def _generate_inputs(calculation_type='scf', parameters=None, settings=None, metadata=None, structure_id='silicon'):
structure = generate_structure(structure_id=structure_id)
parameters = {'CONTROL': {'calculation': calculation_type}, **(parameters or {})}
kpoints = orm.KpointsData()
@@ -922,7 +922,8 @@ def test_environ(
entry_point_parser = 'quantumespresso.pw'
environ_settings = {'ENVIRON': {'environ_type': 'water'}}
node = generate_calc_job_node(
entry_point_calc_job, fixture_localhost, name, generate_inputs(settings=environ_settings, structure_id='platinum')
entry_point_calc_job, fixture_localhost, name,
generate_inputs(settings=environ_settings, structure_id='platinum')
)
parser = generate_parser(entry_point_parser)
results, calcfunction = parser.parse_from_node(node, store_provenance=False)