Add eSEN EOS (#59, #56)
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Yuan (Cyrus) Chiang
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Add bulk EOS and E-V scanning benchmark (#56)
75ac94f
Yuan (Cyrus) Chiang
commited on
Add eSEN and update dependency versions (#58)
b7d94da
unverified
Yuan (Cyrus) Chiang
commited on
fix rxn enthalpy
28b7fa4
gracefully bail out collate
d97b3b5
bump prefect version on hf
258a9f9
add hydrogen combution rank
09bf5ea
remove lfs for hf
474b793
readme update
34e261b
Add Widom insertion (#34)
072f65e
Add external pages (#54)
081cfa7
Yuan (Cyrus) Chiang
commited on
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 ANI2x (#48)
6415e15
Yuan (Cyrus) Chiang
commited on
avoid worker error raised by pytest-xdist (#46)
cee277b
Yuan (Cyrus) Chiang
commited on
add mac installation script and quickstart MD example (#45)
f2bdc22
Yuan (Cyrus) Chiang
commited on
fix deps for streamlit hf page
17c5f78
move imports into calculators
dad15cc
move `collate_fn` inside calcaultor
e011e40
add matscipy to dependency
d8a3b34
add matscipy to dependency
3ada1f8
Add convenient ZBL torch calculator (#44)
c7442c5
Yuan (Cyrus) Chiang
commited on
hotfix mattersim pickling issue; add phonon task (#42)
54047c6
Yuan (Cyrus) Chiang
commited on
propagate device setting to calculator
a2da3dd
avoid hf loading tasks
f05a4aa
add prefect to hf deps
95d7d7a
promote tasks up to module level
6194ba8
more logger; fix relaxation filter
df7cf57
allow custom calculator with warning
531f267
improve caching, unify calculator init
50064b5
remove unused pages from streamlit
dc9a7f0
add workflow_run
9ca9c2d
force hf push on passing test
7a22150
strip direct dependencies
c47e7b9
remove deepmd from toml
d04fe10
use commit hash instead
8f0c88e
bump deepmd version (#41)
66911dc
Yuan (Cyrus) Chiang
commited on
promote run deps, bump prefect and mace versions (#40)
4091f40
Yuan (Cyrus) Chiang
commited on
convert `ResultRecord` to `result` if fetched from cache (#39)
d6c3fc1
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
fine tune eos alloy flow
d610227
change from future to state to avoid OOM error for single task
42878a1
Clean up `eos_alloy` (#36)
7c43c64
Yuan (Cyrus) Chiang
commited on
Allow fine grained intermediate cache for optimization in EOS task (#35)
cd36c2d
Yuan (Cyrus) Chiang
commited on
fix notebook
1c68d82
bugfix: variable should be s not state from outer scope
5a10dde
bugfix save_to_hdf
5df8b77
fix file base (#33)
d254579
Yuan (Cyrus) Chiang
commited on