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Version 0.3.0 changes #223

Merged
merged 24 commits into from
Jan 17, 2024
Merged

Version 0.3.0 changes #223

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2b49283
added model loading edge case for `experiment=""`
M-R-Schaefer Dec 20, 2023
2f44651
Merge pull request #216 from apax-hub/ips_compat
M-R-Schaefer Dec 21, 2023
ecd2759
switched model saving to absolute path
M-R-Schaefer Dec 27, 2023
bbbbd76
poetry update
M-R-Schaefer Dec 28, 2023
8e0cd03
fixed model loading test
M-R-Schaefer Dec 28, 2023
fc9a75c
fixed jaxmd NL not being reallocated when going from matscipy to jaxm…
M-R-Schaefer Jan 2, 2024
b19adfd
linting
M-R-Schaefer Jan 2, 2024
1c3e2d5
added fp64 version of clu `Average`
M-R-Schaefer Jan 2, 2024
9f21feb
added sketch of multi step jit
M-R-Schaefer Jan 2, 2024
93cb39d
applied fix to jaxMD
M-R-Schaefer Jan 8, 2024
9d712f4
added stress triL loss function
M-R-Schaefer Jan 8, 2024
210c06d
linting
M-R-Schaefer Jan 8, 2024
0e9a5cf
added n_jitted_steps to config
M-R-Schaefer Jan 8, 2024
f3d8a60
linting
M-R-Schaefer Jan 9, 2024
4ecd6f9
updated linting action versions
M-R-Schaefer Jan 9, 2024
76bdd87
linting
M-R-Schaefer Jan 9, 2024
e828e52
removed debug print statement
Jan 10, 2024
55b96b6
Merge pull request #218 from apax-hub/orbax_fix
M-R-Schaefer Jan 11, 2024
008c3a8
Merge branch 'dev' into epoch_jit
PythonFZ Jan 11, 2024
add18eb
Merge branch 'dev' into stress_til_loss
M-R-Schaefer Jan 15, 2024
2e6ec7a
Merge pull request #221 from apax-hub/stress_til_loss
M-R-Schaefer Jan 16, 2024
0266e44
Merge branch 'dev' into epoch_jit
M-R-Schaefer Jan 16, 2024
dae2002
Merge pull request #220 from apax-hub/epoch_jit
M-R-Schaefer Jan 16, 2024
2b51835
Merge branch 'main' into dev
M-R-Schaefer Jan 17, 2024
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applied fix to jaxMD
  • Loading branch information
@M-R-Schaefer
M-R-Schaefer committed Jan 8, 2024
commit 93cb39db912e14e8f119f0e68fa96a83dd1743fc
2 changes: 1 addition & 1 deletion apax/md/nvt.py
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Original file line number Diff line number Diff line change
Expand Up @@ -271,7 +271,7 @@ def body_fn(i, state):
)
ckpt = {"state": state, "step": step}
checkpoints.save_checkpoint(
ckpt_dir=ckpt_dir,
ckpt_dir=ckpt_dir.resolve(),
target=ckpt,
step=step,
overwrite=True,
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