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Read INCAR SYSTEM as is, check_params use proc_val #4136

Merged
merged 14 commits into from
Nov 12, 2024
Merged

Read INCAR SYSTEM as is, check_params use proc_val #4136

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057f6af
remove unnecessary processing
DanielYang59 Oct 26, 2024
82b59de
stupid manual update of GGA recording
DanielYang59 Oct 26, 2024
60eb627
stupid manually add ZAB_VDW tag
DanielYang59 Oct 26, 2024
1b4438a
avoid casing SYSTEM value
DanielYang59 Oct 26, 2024
633db73
fix SYSTEM case and add test
DanielYang59 Oct 26, 2024
b3d92a8
tweak comment
DanielYang59 Oct 26, 2024
826a27c
use a non capitalized string for test
DanielYang59 Oct 26, 2024
eab2e2a
fix test string
DanielYang59 Oct 26, 2024
d0fa08a
revert str compare, startswith is slower
DanielYang59 Oct 26, 2024
fdfed3a
Merge remote-tracking branch 'upstream/master' into vasp-eq-ignore-co…
DanielYang59 Oct 27, 2024
b53d52c
add test for Incar pop method
DanielYang59 Oct 27, 2024
c365099
check_params consider lower str exception
DanielYang59 Oct 27, 2024
b89da9d
reuse proc_val in check_params, thanks @yantar92
DanielYang59 Oct 27, 2024
64a3888
Merge branch 'master' into vasp-eq-ignore-comment
DanielYang59 Oct 29, 2024
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use a non capitalized string for test
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@DanielYang59
DanielYang59 committed Oct 26, 2024
commit 826a27c7f4df95e7f4e2b198dd41536f93d5cc25
4 changes: 2 additions & 2 deletions tests/io/vasp/test_inputs.py
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Original file line number Diff line number Diff line change
Expand Up @@ -717,15 +717,15 @@ def test_from_file_and_from_dict(self):
float/int, and might yield values in wrong type.
"""
# Init from dict
incar_dict = {"ENCUT": 500, "GGA": "PS", "NELM": 60.0, "SYSTEM": "This should not be capitalized"}
incar_dict = {"ENCUT": 500, "GGA": "PS", "NELM": 60.0, "SYSTEM": "This should NOT BE capitalized"}
incar_from_dict = Incar(incar_dict)

# Init from file (from string)
incar_str = """\
ENCUT = 500
GGA = PS
NELM = 60.0
SYSTEM = This should not be capitalized
SYSTEM = This should NOT BE capitalized
"""

with ScratchDir("."):
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