Add ANI2x (#48)
a952a33
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Yuan (Cyrus) Chiang
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add mac installation script and quickstart MD example (#45)
69330cc
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Yuan (Cyrus) Chiang
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fix deps for streamlit hf page
e8f2e75
move imports into calculators
8d4e26f
move `collate_fn` inside calcaultor
d0bf60f
Add convenient ZBL torch calculator (#44)
7cc6c4a
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Yuan (Cyrus) Chiang
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hotfix mattersim pickling issue; add phonon task (#42)
5716d3b
unverified
Yuan (Cyrus) Chiang
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propagate device setting to calculator
8cb1d3b
avoid hf loading tasks
a909029
promote tasks up to module level
8d70c47
more logger; fix relaxation filter
e80e29d
allow custom calculator with warning
cb1fb61
improve caching, unify calculator init
a787930
promote run deps, bump prefect and mace versions (#40)
ccfdb25
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Yuan (Cyrus) Chiang
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convert `ResultRecord` to `result` if fetched from cache (#39)
00b56e2
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Yuan (Cyrus) Chiang
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Add neb task (#38)
e59bc30
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Yuan (Cyrus) Chiang
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Add elasticity task (#37)
587c7e5
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Yuan (Cyrus) Chiang
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fine tune eos alloy flow
ef47233
change from future to state to avoid OOM error for single task
fca8b0e
Clean up `eos_alloy` (#36)
aadf5d0
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Yuan (Cyrus) Chiang
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Allow fine grained intermediate cache for optimization in EOS task (#35)
b7a7786
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Yuan (Cyrus) Chiang
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fix notebook
152c1b7
bugfix: variable should be s not state from outer scope
1cdbb3f
bugfix save_to_hdf
5f271cc
fix file base (#33)
84a2a83
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Yuan (Cyrus) Chiang
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Add `ORBv2` hydrogen combustion result (#32)
a671cbd
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Yuan (Cyrus) Chiang
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cleanup notebooks
1925de9
HT EOS workflow on alloy system; Add notebook comments (#30, #31)
2613ace
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Yuan (Cyrus) Chiang
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High-throughput EOS flow on alloy systems (#30)
1d1ee87
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Yuan (Cyrus) Chiang
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Return equilibrium volume and energy from EOS task (#29)
08a88d8
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Yuan (Cyrus) Chiang
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refactor eos into task (#28)
51638da
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Yuan (Cyrus) Chiang
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Add MatterSim (#25)
b9692e2
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Yuan (Cyrus) Chiang
commited on
add Mg-Mg
8e6b8f4
update P-P curve
841ed98
add mrore/update diatomics curves
8b028aa
clean up
5f29db9
Improve dependencies (#20)
b22d49d
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Yuan (Cyrus) Chiang
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comment out unsupported models from registry
c1d2139
update wte
fff5e51
update wte table
831bd2c
Add ORB v2 (#18)
8396dce
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Yuan (Cyrus) Chiang
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add thermal conductivity rank and page (#16)
c19aed5
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Yuan (Cyrus) Chiang
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update readme
fdb2bc5
Feat: add DeepMD pretrain model (#12)
f1eddde
unverified
add version tag
aa496c2
update visual; add captions
22f0dbc
update version
76e941d
test md
4817e63
clearn up unused md; force to use the updated one
dd24ea1
Add `eqV2_86M_omat_mp_salex` model (#14)
52c1bfb
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Yuan (Cyrus) Chiang
commited on