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mlip-arena / mlip_arena /tasks /utils.py

Commit History

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

5716d3b
unverified

Yuan (Cyrus) Chiang commited on Jan 17

propagate device setting to calculator

8cb1d3b

cyrusyc commited on Jan 14

more logger; fix relaxation filter

e80e29d

cyrusyc commited on Jan 12

allow custom calculator with warning

cb1fb61

cyrusyc commited on Jan 12

improve caching, unify calculator init

a787930

cyrusyc commited on Jan 12

Add neb task (#38)

e59bc30
unverified

Yuan (Cyrus) Chiang commited on Dec 25, 2024

refactor external calculators; better handle devices

7cbf186

cyrusyc commited on Jul 8, 2024

reform scaffold

9d1a2a5

cyrusyc commited on Jul 8, 2024