hotfix mattersim pickling issue; add phonon task (#42)
54047c6
Yuan (Cyrus) Chiang
commited on
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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
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
avoid update torch during dgl installation
cdbbd5c
Add MatterSim (#25)
fb5d76b
Yuan (Cyrus) Chiang
commited on
add Mg-Mg
29a5b32
update P-P curve
4c790ad
add mrore/update diatomics curves
a1ec213
update dependencies
0e58907
enable test for hf model download
2115c32
clean up
4880c6c
update readme insallation commands
fbb45ab
disable tensorflow for deepmd installation
db1ae7d
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