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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
unverified
Yuan (Cyrus) Chiang
commited on
convert `ResultRecord` to `result` if fetched from cache (#39)
00b56e2
unverified
Yuan (Cyrus) Chiang
commited on
Add neb task (#38)
e59bc30
unverified
Yuan (Cyrus) Chiang
commited on
Add elasticity task (#37)
587c7e5
unverified
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
unverified
Yuan (Cyrus) Chiang
commited on
Allow fine grained intermediate cache for optimization in EOS task (#35)
b7a7786
unverified
Yuan (Cyrus) Chiang
commited on
fix notebook
152c1b7
bugfix: variable should be s not state from outer scope
1cdbb3f
bugfix save_to_hdf
5f271cc
fix file base (#33)
84a2a83
unverified
Yuan (Cyrus) Chiang
commited on
Add `ORBv2` hydrogen combustion result (#32)
a671cbd
unverified
Yuan (Cyrus) Chiang
commited on
cleanup notebooks
1925de9
HT EOS workflow on alloy system; Add notebook comments (#30, #31)
2613ace
unverified
Yuan (Cyrus) Chiang
commited on
High-throughput EOS flow on alloy systems (#30)
1d1ee87
unverified
Yuan (Cyrus) Chiang
commited on
Return equilibrium volume and energy from EOS task (#29)
08a88d8
unverified
Yuan (Cyrus) Chiang
commited on
refactor eos into task (#28)
51638da
unverified
Yuan (Cyrus) Chiang
commited on
Add MatterSim (#25)
b9692e2
unverified
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
unverified
Yuan (Cyrus) Chiang
commited on
comment out unsupported models from registry
c1d2139
update wte
fff5e51
update wte table
831bd2c
Add ORB v2 (#18)
8396dce
unverified
Yuan (Cyrus) Chiang
commited on
add thermal conductivity rank and page (#16)
c19aed5
unverified
Yuan (Cyrus) Chiang
commited on
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
unverified
Yuan (Cyrus) Chiang
commited on