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mlip-arena / mlip_arena /tasks /md.py

Commit History

Fix MD kwargs (#52)

b5053f0
unverified

Yuan (Cyrus) Chiang commited on 14 days ago

Major cleanup (#51)

da724dc
unverified

Yuan (Cyrus) Chiang commited on 20 days ago

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

419b35b
unverified

Yuan (Cyrus) Chiang commited on Feb 1

promote tasks up to module level

8d70c47

cyrusyc commited on Jan 12

improve caching, unify calculator init

a787930

cyrusyc commited on Jan 12

High-throughput EOS flow on alloy systems (#30)

1d1ee87
unverified

Yuan (Cyrus) Chiang commited on Dec 18, 2024

refactor eos into task (#28)

51638da
unverified

Yuan (Cyrus) Chiang commited on Dec 14, 2024

test md

4817e63

cyrusyc commited on Oct 21, 2024

clearn up unused md; force to use the updated one

dd24ea1

cyrusyc commited on Oct 21, 2024

Add `eqV2_86M_omat_mp_salex` model (#14)

52c1bfb
unverified

Yuan (Cyrus) Chiang commited on Oct 21, 2024

add relax task, eos workflow, and prefect test

1effaf5

cyrusyc commited on Oct 8, 2024

clean up and add copyright notice

2f7e23a

cyrusyc commited on Oct 7, 2024

Commit History

Fix MD kwargs (#52) b5053f0 unverified

Major cleanup (#51) da724dc unverified

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) 419b35b unverified

promote tasks up to module level 8d70c47

improve caching, unify calculator init a787930

High-throughput EOS flow on alloy systems (#30) 1d1ee87 unverified

refactor eos into task (#28) 51638da unverified

test md 4817e63

clearn up unused md; force to use the updated one dd24ea1

Add `eqV2_86M_omat_mp_salex` model (#14) 52c1bfb unverified

add relax task, eos workflow, and prefect test 1effaf5

clean up and add copyright notice 2f7e23a