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BUG: update .pickle file with new properties
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Needed to update hard-coded lists of property
names and IDs in ./kim_property/pickle.py to
make sure the kim_properties.pickle file got
updated with the new crystal genome properties.
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Brendon Waters committed Feb 21, 2023
1 parent db9555e commit fc5c23b
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Showing 2 changed files with 460 additions and 116 deletions.
4 changes: 4 additions & 0 deletions kim_property/pickle.py
Original file line number Diff line number Diff line change
Expand Up @@ -115,6 +115,8 @@ def pickle_kim_properties(properties=None,
"unstable-stacking-fault-relaxed-energy-fcc-crystal-npt",
"unstable-twinning-fault-relaxed-energy-fcc-crystal-npt",
"verification-check",
"cohesive-potential-energy-crystal",
"crystal-structure-npt"
]

# KIM property full IDs.
Expand Down Expand Up @@ -176,6 +178,8 @@ def pickle_kim_properties(properties=None,
"tag:[email protected],2015-05-26:property/unstable-stacking-fault-relaxed-energy-fcc-crystal-npt",
"tag:[email protected],2015-05-26:property/unstable-twinning-fault-relaxed-energy-fcc-crystal-npt",
"tag:[email protected],2017-02-01:property/verification-check",
"tag:[email protected],2023-02-21:property/cohesive-potential-energy-crystal",
"tag:[email protected],2023-02-21:property/crystal-structure-npt"
]

for _id in kim_property_ids:
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