Clean up `eos_alloy` (#36)
aadf5d0
unverified
Yuan (Cyrus) Chiang
commited on
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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
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
update gitignore
bd8cd88
add eos notebook
c7922c2
minor cleanup
5b87ae4
add eos flow file
1e50f35
add relax task, eos workflow, and prefect test
1effaf5
clean up and add copyright notice
2f7e23a
add sevennet stability json
6bc1d71
fix colormap not updating due to cache
bcf00b7
remove python3.9 test; update st pages
ba1879f
longer combustion trajs, add energy change, reaction energy
bd9f7b0
some minor cleanup and test
dba3031
Add COM drift for combustion (#10)
d937c80
unverified
Yuan (Cyrus) Chiang
commited on
add combustion results; design rank import mechanism
7dfb0b7
avoid prefect dependency on hf
18cbf00
add eSCN; refactor app.py
78cdc34
Add calculator test (#6)
1c7cd6c
unverified
Yuan (Cyrus) Chiang
commited on