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v0.5.0 #297

Merged
merged 165 commits into from
Jul 24, 2024
Merged

v0.5.0 #297

merged 165 commits into from
Jul 24, 2024

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M-R-Schaefer
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Next release version features.

M-R-Schaefer and others added 30 commits April 20, 2024 20:14
@M-R-Schaefer
ema test implementation
2d6cd0a
@M-R-Schaefer
removed deprecated fn, added sam contrib optimizer
1ee39a8
@M-R-Schaefer
removed custom sam optimizer
11ab96f
@pre-commit-ci
[pre-commit.ci] auto fixes from pre-commit.com hooks
99cf4a0 
for more information, see https://pre-commit.ci
@M-R-Schaefer
exposed EMA to config
2448e5b
@M-R-Schaefer
added cyclic cosine schedule
cfc192c
@M-R-Schaefer
exposed lr schedules to config
8bd10cd
@M-R-Schaefer
linting
8f4e2fc
@M-R-Schaefer
updated tests for lr schedule options
f726461
@M-R-Schaefer
Merge branch 'ema' of https://github.com/apax-hub/apax into ema
78b254c
@M-R-Schaefer
initialize zbl strength to 0
cbb18ed
@M-R-Schaefer
removed unused KE parameter
ded78c4
@M-R-Schaefer
added schedule and weight averaging to full config
ffc44d3
@M-R-Schaefer
removed use of deprecated ke parameter
e339e57
@M-R-Schaefer
added docstrings
3b85224
@M-R-Schaefer
linting
0921b3a
@M-R-Schaefer
Merge pull request #269 from apax-hub/ema
80182e2 
EMA, SAM update, cyclic LR schedule
@Tetracarbonylnickel
train_config.py fix default no. contractions
d16bfc1
@Tetracarbonylnickel
train_config_full.yaml contraction template fix
d84884a
@pre-commit-ci
[pre-commit.ci] auto fixes from pre-commit.com hooks
cba21ee 
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@M-R-Schaefer
correct ordering of labels and predictions
9cd4f6c
@M-R-Schaefer
added crps and nll loss functions
b0d6c9a
@M-R-Schaefer
added shallow ens to config
084d2af
@M-R-Schaefer
added possibility for shallow ens in readout
8e1b4d0
@M-R-Schaefer
added preliminary shallow ens class
359f037
@M-R-Schaefer
added shallow ens to builder
705f109
@M-R-Schaefer
fixed tests
1520ff5
@Tetracarbonylnickel
linting
ecbee5f
@Tetracarbonylnickel
Merge pull request #272 from apax-hub/Tetracarbonylnickel-patch-1
bc4475d 
train_config.py fix default no. contractions
@M-R-Schaefer
removed debug print statements
48dc3ed
M-R-Schaefer and others added 29 commits July 9, 2024 18:34
@M-R-Schaefer
linting
f5dda6a
@M-R-Schaefer
Merge pull request #275 from apax-hub/shallow_ens
6c8a91a 
Shallow ensembles
@M-R-Schaefer
Merge branch 'dev' into feature_model
67fceae
@M-R-Schaefer
Merge pull request #285 from apax-hub/feature_model
758c7f2 
refactored distance computation, added feature model
@M-R-Schaefer
Merge branch 'dev' into moritz
008d51c
@M-R-Schaefer
switched to forward AD for force features
e268ca9
@M-R-Schaefer
account for shallow ensemble in force features
fbc2f08
@M-R-Schaefer
linting
701f6eb
@PythonFZ
use znh5md v0.3 (#292)
b85f0cd 
* use znh5md v0.3

* update lock

* update for znh5md compatibility

* bump h5md pre-release version to include `timestep`

* update lock

* Update io.py

* h5md v0.3 release lock
@PythonFZ @pre-commit-ci
replace isort, flake8 and black with ruff (#294)
843843a 
* flake8 rules

* ruff format

* [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

* add ruff

* add missing 'jnp' import

* add "C" checks

* add 'E' checks

* remove flake8 config

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
allow for force features of shallow ensembles
1bc2a8e
Merge branch 'moritz' of https://github.com/apax-hub/apax into moritz
2bb9489
@M-R-Schaefer
updated eval
7170af8
@M-R-Schaefer
fixed ASE batch evaluation
3a9c485
@M-R-Schaefer
Merge branch 'moritz' of https://github.com/apax-hub/apax into moritz
3d77305
@M-R-Schaefer
updated basis fn and ensemble docs
ae90c6f
@M-R-Schaefer
removed old n_models config option
e29d51f
@M-R-Schaefer
removed old comments from feature model
74603a8
@M-R-Schaefer
removed unused shift and scale options.
eb1044a
@M-R-Schaefer
Merge branch 'dev' into moritz
9964335
@M-R-Schaefer
fixed feature fn, fixed ds imports
4ef6d7b
@pre-commit-ci
[pre-commit.ci] auto fixes from pre-commit.com hooks
8e42d11 
for more information, see https://pre-commit.ci
@pre-commit-ci
[pre-commit.ci] auto fixes from pre-commit.com hooks
d8045fa 
for more information, see https://pre-commit.ci
@M-R-Schaefer
added example of ensemble config to train_config_full.yaml
4ed4b28
@M-R-Schaefer
Merge branch 'moritz' of https://github.com/apax-hub/apax into moritz
3158e1c
@pre-commit-ci
[pre-commit.ci] auto fixes from pre-commit.com hooks
edfd788 
for more information, see https://pre-commit.ci
@M-R-Schaefer
Merge pull request #293 from apax-hub/moritz
15bc702 
Collective changes from my absence
@M-R-Schaefer
bump project versoin, pin orbax and flax versions
551702e
@M-R-Schaefer
Merge pull request #296 from apax-hub/v0.5.0
fa17ee2 
bump project version to 0.5.0, pin orbax and flax versions
@M-R-Schaefer M-R-Schaefer merged commit b268f30 into main Jul 24, 2024
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3 participants
@M-R-Schaefer @Tetracarbonylnickel @PythonFZ