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Accumulated Changes since March 23 #185

Merged
merged 319 commits into from
Oct 25, 2023
Merged

Accumulated Changes since March 23 #185

merged 319 commits into from
Oct 25, 2023

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M-R-Schaefer
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M-R-Schaefer and others added 30 commits June 6, 2023 13:15
@M-R-Schaefer
linting
96dae3d
@M-R-Schaefer
added early stopping
906d86b
@M-R-Schaefer
added pbar update interval
de44373
@M-R-Schaefer
fixed pbar update and moved energy computation into every step
d4c318d
@M-R-Schaefer
sketch of output writing from inner loop
594f3a8
@M-R-Schaefer
separated ase and h5 traj writer
2387e17
@M-R-Schaefer
removed ASE traj handler
2efb0a7
@M-R-Schaefer
reallocation safe traj writing from sim function
4057e7c
@M-R-Schaefer
linting
c8d1675
@M-R-Schaefer
fixed sampling interval correctness. adjusted minimal md config
fe56f23
@M-R-Schaefer
added small comment on offset usage
7373e2f
@M-R-Schaefer
stress training sketch
2c8afc6
@M-R-Schaefer
forgot input pipepline
d45e345
@Tetracarbonylnickel
Merge pull request #133 from apax-hub/cli_perf
9ddddcc 
Cli performance
@Tetracarbonylnickel
Merge pull request #141 from apax-hub/dev
41a1efc 
Merge pull request #133 from apax-hub/cli_perf
@Tetracarbonylnickel
Merge pull request #134 from apax-hub/eval_fix
3e708a2 
Eval fix
@Tetracarbonylnickel
Merge remote-tracking branch 'origin/dev' into nl_fix
b71b192
@Tetracarbonylnickel
Merge pull request #136 from apax-hub/nl_fix
4058a8c 
NL fix
@Tetracarbonylnickel
Merge branch 'dev' into h5md
62a872f
@Tetracarbonylnickel
Merge pull request #139 from apax-hub/h5md
ae63e28 
H5md
@Tetracarbonylnickel
Merge branch 'dev' into early_stopping
6cabe49
@Tetracarbonylnickel
Merge pull request #140 from apax-hub/early_stopping
83ec7fd 
Early stopping
@M-R-Schaefer
working stress training
b880098
@M-R-Schaefer
Merge branch 'dev' into add_stress
8cb53cb
@M-R-Schaefer
removed debug print statement
f29a33a
@M-R-Schaefer
switched to stress implementation that does not divide by volume
7d0e1f1
@M-R-Schaefer
updated test to new model name
ddfb176
@M-R-Schaefer
made normed dotp paddingsafe
24a6dcb
@M-R-Schaefer
fixed normed dotp, updated test
1e2690c
@M-R-Schaefer
fixed loss functions not throwing an error upon unknown loss fn
5342bed
Tetracarbonylnickel and others added 27 commits October 3, 2023 17:44
@Tetracarbonylnickel
Merge remote-tracking branch 'origin/130-unit-conversion-is-broken' i…
f75bd4c 
…nto 15-regression-tests
@Tetracarbonylnickel
ds bug fix
611b3f1
@Tetracarbonylnickel
implemented pytest.mark.slow
874ffe2
@Tetracarbonylnickel
first part of regression test
4149a5e
@Tetracarbonylnickel
tf.tensor conversion after calc of ds_stats
39c34dc
@Tetracarbonylnickel
first model regression test
b01a277
@Tetracarbonylnickel
Merge branch '15-regression-tests' into 130-unit-conversion-is-broken
74a9901
@M-R-Schaefer
switched NL precomputing pbar to use mininterval
3465898
@M-R-Schaefer
switched from context manager to manually closing the pbar
4d55828
@M-R-Schaefer
todo comment
320fd97
@M-R-Schaefer
added progress bar to feature computing and more type hints
00a2526
@M-R-Schaefer
switched all tqdm pbars from context manager to manually closing
63e3981
@M-R-Schaefer
Merge branch 'dev' into bal
ea4e273
@M-R-Schaefer
simplified FeatureMapOptions
0298f5f
@M-R-Schaefer
kernel matrix typo
49d2ee0
@Tetracarbonylnickel
removed note
dbaa12b
@Tetracarbonylnickel
using coonvert function in statistics test
db70e3a
@Tetracarbonylnickel
got rid of pandas dep
5519d7c
@Tetracarbonylnickel
regression test overhaul
ade74a5
@Tetracarbonylnickel
linting
ee0b36e
@Tetracarbonylnickel
Merge pull request #176 from apax-hub/130-unit-conversion-is-broken
0ff6b56 
130 unit conversion is broken
@M-R-Schaefer
Merge pull request #175 from apax-hub/bal
6f26fc3 
batch active learning
@M-R-Schaefer
fixed isolated atom energy shift
f2f9e1c
@Tetracarbonylnickel
romoved jax neighbour list from training
a13476c
@Tetracarbonylnickel
deleted fals test assertion
64e4af1
@PythonFZ @Tetracarbonylnickel
Remove pytest ini (#183)
d25b49c 
* move configuration to pyproject.toml

* linting

---------

Co-authored-by: Tetracarbonylnickel <segreto@theochem.uni-stuttgart.de>
@Tetracarbonylnickel
Merge pull request #184 from apax-hub/matscipy-neighbours-preprocessing
c6a6fe3 
Matscipy neighbours preprocessing
@M-R-Schaefer M-R-Schaefer merged commit f5c9cc3 into main Oct 25, 2023
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@Tetracarbonylnickel Tetracarbonylnickel Tetracarbonylnickel approved these changes

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@M-R-Schaefer @Tetracarbonylnickel @PythonFZ