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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
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 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
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
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
Add `ORBv2` hydrogen combustion result (#32)
f30c863
Yuan (Cyrus) Chiang
commited on
cleanup notebooks
5eefbc7
HT EOS workflow on alloy system; Add notebook comments (#30, #31)
b5bedd3
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 Mg-Mg
29a5b32
update P-P curve
4c790ad
add mrore/update diatomics curves
a1ec213
clean up
4880c6c
Improve dependencies (#20)
5ea2ee0
Yuan (Cyrus) Chiang
commited on
comment out unsupported models from registry
ebec9a9
update wte
e840070
update wte table
5730987
Add ORB v2 (#18)
ab51d62
Yuan (Cyrus) Chiang
commited on
add thermal conductivity rank and page (#16)
3246b20
Yuan (Cyrus) Chiang
commited on