Add ANI2x (#48)
a952a33
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Yuan (Cyrus) Chiang
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avoid worker error raised by pytest-xdist (#46)
933d425
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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 matscipy to dependency
2c8a506
add matscipy to dependency
1cf7cbb
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
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Yuan (Cyrus) Chiang
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propagate device setting to calculator
8cb1d3b
avoid hf loading tasks
a909029
add prefect to hf deps
7ab307c
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
remove unused pages from streamlit
f791dcc
add workflow_run
e005a3b
force hf push on passing test
94c3c81
strip direct dependencies
1a2d805
remove deepmd from toml
bbbaa46
use commit hash instead
b213f73
bump deepmd version (#41)
fc9e548
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Yuan (Cyrus) Chiang
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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
commited on
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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avoid update torch during dgl installation
aeaedb4
Add MatterSim (#25)
b9692e2
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Yuan (Cyrus) Chiang
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