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mlip-arena / tests /test_eos.py

Commit History

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

Yuan (Cyrus) Chiang commited on

promote run deps, bump prefect and mace versions (#40)
4091f40

Yuan (Cyrus) Chiang commited on

Allow fine grained intermediate cache for optimization in EOS task (#35)
cd36c2d

Yuan (Cyrus) Chiang commited on

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

Yuan (Cyrus) Chiang commited on

Return equilibrium volume and energy from EOS task (#29)
f8f3ba7

Yuan (Cyrus) Chiang commited on

refactor eos into task (#28)
7471e3d

Yuan (Cyrus) Chiang commited on

test md
bd7f7a5

cyrusyc commited on

avoid align test failuare due to poor download design
9e04b81

cyrusyc commited on

Add `eqV2_86M_omat_mp_salex` model (#14)
a133fcb

Yuan (Cyrus) Chiang commited on

enable eos test
1f5f939

cyrusyc commited on

add eos notebook
39c15eb

cyrusyc commited on

minor cleanup
51f822b

cyrusyc commited on

add pytest skip reason
e62a800

cyrusyc commited on

test eos on only 3.11
727490d

cyrusyc commited on

refactor test eos
6fdbe91

cyrusyc commited on

restrict mace version, update eos test
b6e35d7

cyrusyc commited on

verbose test
b5ac55e

cyrusyc commited on

add relax task, eos workflow, and prefect test
9241861

cyrusyc commited on