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mlip-arena / mlip_arena /tasks /utils.py

Commit History

Add Widom insertion (#34)

072f65e

Yuan (Cyrus) Chiang

hspark1212 commited on 20 days ago

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47)

56200e6

Yuan (Cyrus) Chiang commited on Feb 1

hotfix mattersim pickling issue; add phonon task (#42)

54047c6

Yuan (Cyrus) Chiang commited on Jan 17

propagate device setting to calculator

a2da3dd

cyrusyc commited on Jan 14

more logger; fix relaxation filter

df7cf57

cyrusyc commited on Jan 12

allow custom calculator with warning

531f267

cyrusyc commited on Jan 12

improve caching, unify calculator init

50064b5

cyrusyc commited on Jan 12

Add neb task (#38)

a367f8b

Yuan (Cyrus) Chiang commited on Dec 25, 2024

refactor external calculators; better handle devices

5d9e01e

cyrusyc commited on Jul 8, 2024

reform scaffold

bc51634

cyrusyc commited on Jul 8, 2024