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mlip-arena / mlip_arena /tasks /md.py

Commit History

Add Widom insertion (#34)

072f65e

Yuan (Cyrus) Chiang

hspark1212 commited on 20 days ago

Fix MD kwargs (#52)

28831ca

Yuan (Cyrus) Chiang commited on Mar 11

Major cleanup (#51)

39b1d6f

Yuan (Cyrus) Chiang commited on Mar 6

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

56200e6

Yuan (Cyrus) Chiang commited on Feb 1

promote tasks up to module level

6194ba8

cyrusyc commited on Jan 12

improve caching, unify calculator init

50064b5

cyrusyc commited on Jan 12

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

80f7283

Yuan (Cyrus) Chiang commited on Dec 18, 2024

refactor eos into task (#28)

7471e3d

Yuan (Cyrus) Chiang commited on Dec 14, 2024

test md

bd7f7a5

cyrusyc commited on Oct 21, 2024

clearn up unused md; force to use the updated one

a04bdc1

cyrusyc commited on Oct 21, 2024

Add `eqV2_86M_omat_mp_salex` model (#14)

a133fcb

Yuan (Cyrus) Chiang commited on Oct 21, 2024

add relax task, eos workflow, and prefect test

9241861

cyrusyc commited on Oct 8, 2024

clean up and add copyright notice

6516b1b

cyrusyc commited on Oct 7, 2024

Commit History

Add Widom insertion (#34) 072f65e

Fix MD kwargs (#52) 28831ca

Major cleanup (#51) 39b1d6f

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) 56200e6

promote tasks up to module level 6194ba8

improve caching, unify calculator init 50064b5

High-throughput EOS flow on alloy systems (#30) 80f7283

refactor eos into task (#28) 7471e3d

test md bd7f7a5

clearn up unused md; force to use the updated one a04bdc1

Add `eqV2_86M_omat_mp_salex` model (#14) a133fcb

add relax task, eos workflow, and prefect test 9241861

clean up and add copyright notice 6516b1b