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7 contributors

History: 92 commits

Yuan (Cyrus) Chiang

Major cleanup (#51)

39b1d6f 3 months ago

combustion
Major cleanup (#51) 3 months ago
diatomics
Major cleanup (#51) 3 months ago
eos_alloy
fine tune eos alloy flow 5 months ago
stability
clearn up unused md; force to use the updated one 8 months ago
thermal-conductivity
update wte 7 months ago
README.md

488 Bytes

Major cleanup (#51) 3 months ago
__init__.py

2.25 kB

hotfix mattersim pickling issue; add phonon task (#42) 5 months ago
elasticity.py

7.53 kB

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) 4 months ago
eos.py

5.29 kB

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) 4 months ago
md.py

12.5 kB

Major cleanup (#51) 3 months ago
neb.py

8.85 kB

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) 4 months ago
optimize.py

3.3 kB

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) 4 months ago
phonon.py

5.19 kB

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) 4 months ago
registry.yaml

542 Bytes

High-throughput EOS flow on alloy systems (#30) 6 months ago
utils.py

3.87 kB

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) 4 months ago