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Fix MD kwargs (#52)
28831ca
Yuan (Cyrus) Chiang
commited on
Major cleanup (#51)
39b1d6f
Yuan (Cyrus) Chiang
commited on
Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47)
56200e6
Yuan (Cyrus) Chiang
commited on
Add convenient ZBL torch calculator (#44)
c7442c5
Yuan (Cyrus) Chiang
commited on
promote tasks up to module level
6194ba8
promote run deps, bump prefect and mace versions (#40)
4091f40
Yuan (Cyrus) Chiang
commited on
Add neb task (#38)
a367f8b
Yuan (Cyrus) Chiang
commited on
Add elasticity task (#37)
909effa
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
Add MatterSim (#25)
fb5d76b
Yuan (Cyrus) Chiang
commited on
Add ORB v2 (#18)
ab51d62
Yuan (Cyrus) Chiang
commited on
Feat: add DeepMD pretrain model (#12)
bd21e32
test md
bd7f7a5
avoid align test failuare due to poor download design
9e04b81
Add `eqV2_86M_omat_mp_salex` model (#14)
a133fcb
Yuan (Cyrus) Chiang
commited on
enable eos test
1f5f939
add eos notebook
39c15eb
minor cleanup
51f822b
add pytest skip reason
e62a800
test eos on only 3.11
727490d
refactor test eos
6fdbe91
restrict mace version, update eos test
b6e35d7
verbose test
b5ac55e
add relax task, eos workflow, and prefect test
9241861
Add calculator test (#6)
4b67e6c
Yuan (Cyrus) Chiang
commited on