bfflearn 0.2.0__tar.gz → 0.2.1__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- {bfflearn-0.2.0 → bfflearn-0.2.1}/CHANGELOG.md +7 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/CITATION.cff +1 -1
- {bfflearn-0.2.0 → bfflearn-0.2.1}/PKG-INFO +1 -1
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/__init__.py +1 -1
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/bayes/gaussian_process.py +3 -2
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bfflearn.egg-info/PKG-INFO +1 -1
- {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/changelog.md +8 -1
- {bfflearn-0.2.0 → bfflearn-0.2.1}/pyproject.toml +1 -1
- {bfflearn-0.2.0 → bfflearn-0.2.1}/CODE_OF_CONDUCT.md +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/CONTRIBUTING.md +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/LICENSE +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/MANIFEST.in +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/README.md +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/SECURITY.md +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/SUPPORT.md +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/bayes/__init__.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/bayes/kernels.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/bayes/learning.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/bayes/likelihoods.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/bayes/means.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/bayes/posterior.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/bayes/priors.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/bayes/results.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/bayes/utils.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/cli.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/data.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/domain/__init__.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/domain/bias.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/domain/sample.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/domain/specs.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/io/__init__.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/io/colvars.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/io/commands.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/io/cp2k.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/io/extxyz.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/io/logs.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/io/mdp.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/io/plumed.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/io/progress.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/io/schedulers.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/io/utils.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/mcmc/__init__.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/mcmc/convergence.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/mcmc/proposal.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/mcmc/sampler.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/plotting.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/qoi/__init__.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/qoi/analysis.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/qoi/data.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/qoi/hbonds.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/qoi/rdf.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/qoi/routines.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/tools.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/topology.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/__init__.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/_shared/__init__.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/_shared/campaign.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/_shared/config.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/_shared/preparation.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/_shared/scheduler.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/analyze/__init__.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/analyze/__main__.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/analyze/config.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/analyze/main.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/build/__init__.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/build/__main__.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/build/config.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/build/main.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/evaluate_snapshots/__init__.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/evaluate_snapshots/__main__.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/evaluate_snapshots/config.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/evaluate_snapshots/main.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/examples.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/fit/__init__.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/fit/__main__.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/fit/config.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/fit/main.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/learn/__init__.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/learn/__main__.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/learn/config.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/learn/main.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/md/__init__.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/md/__main__.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/md/config.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/md/main.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/prepare_assets/__init__.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/prepare_assets/__main__.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/prepare_assets/config.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/prepare_assets/main.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/sample/__init__.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/sample/__main__.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/sample/config.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/sample/main.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/validate/__init__.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/validate/__main__.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/validate/config.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/validate/main.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bfflearn.egg-info/SOURCES.txt +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bfflearn.egg-info/dependency_links.txt +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bfflearn.egg-info/entry_points.txt +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bfflearn.egg-info/requires.txt +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/bfflearn.egg-info/top_level.txt +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/architecture.md +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/assets/bff-logo.pdf +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/assets/bff-logo.svg +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/cli.md +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/configuration/analyze.md +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/configuration/build.md +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/configuration/evaluate-snapshots.md +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/configuration/fit.md +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/configuration/learn.md +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/configuration/prepare-assets.md +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/configuration/sample.md +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/configuration/validate.md +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/development.md +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/examples/acetate.md +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/examples/arbitrary-data.md +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/examples/index.md +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/examples/neon-mie-lgpmd.md +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/index.md +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/installation.md +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/mkdocs.yml +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/setup.cfg +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/bayes/test_gaussian_process.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/bayes/test_learning_problem.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/bayes/test_likelihoods.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/bayes/test_priors_posterior.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/bayes/test_results.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/bayes/test_utils.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/domain/test_specs.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/io/_fake_mdanalysis.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/io/test_cp2k.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/io/test_cp2k_collect.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/io/test_logs.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/io/test_mdp.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/mcmc/test_convergence.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/mcmc/test_proposal.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/mcmc/test_sampler.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/qoi/test_data.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/test_examples.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/test_plotting.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/test_topology.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/workflows/test_charge_constraints.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/workflows/test_configs.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/workflows/test_regressions.py +0 -0
- {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/workflows/test_scheduler.py +0 -0
|
@@ -2,6 +2,13 @@
|
|
|
2
2
|
|
|
3
3
|
## Unreleased
|
|
4
4
|
|
|
5
|
+
## `0.2.1` - 2026-06-01
|
|
6
|
+
|
|
7
|
+
### Fixed
|
|
8
|
+
|
|
9
|
+
- Restored Python 3.10 compatibility by replacing the Python 3.11-only
|
|
10
|
+
`typing.Self` annotation in Gaussian-process model loading.
|
|
11
|
+
|
|
5
12
|
## `0.2.0` - 2026-06-01
|
|
6
13
|
|
|
7
14
|
The public reproduction snapshot for the published study is archived as
|
|
@@ -1,5 +1,5 @@
|
|
|
1
1
|
from pathlib import Path
|
|
2
|
-
from typing import Callable,
|
|
2
|
+
from typing import Callable, TypeVar, Union
|
|
3
3
|
|
|
4
4
|
import numpy as np
|
|
5
5
|
import torch
|
|
@@ -14,6 +14,7 @@ MeanFunction = Union[
|
|
|
14
14
|
float,
|
|
15
15
|
Callable[[torch.Tensor], torch.Tensor],
|
|
16
16
|
]
|
|
17
|
+
LGPCommitteeT = TypeVar("LGPCommitteeT", bound="LGPCommittee")
|
|
17
18
|
|
|
18
19
|
|
|
19
20
|
def evaluate_mean(
|
|
@@ -269,7 +270,7 @@ class LGPCommittee:
|
|
|
269
270
|
return self.error
|
|
270
271
|
|
|
271
272
|
@classmethod
|
|
272
|
-
def load(cls, fn: PathLike) ->
|
|
273
|
+
def load(cls: type[LGPCommitteeT], fn: PathLike) -> LGPCommitteeT:
|
|
273
274
|
state = torch.load(fn, weights_only=False)
|
|
274
275
|
lgps = [LocalGaussianProcess(**lgp_state) for lgp_state in state["lgps"]]
|
|
275
276
|
committee = cls(
|
|
@@ -3,7 +3,14 @@
|
|
|
3
3
|
The public reproduction snapshot for the published study is archived as
|
|
4
4
|
[`v0.0.1`](https://github.com/vojtechkostal/BayesicForceFields/tree/v0.0.1).
|
|
5
5
|
Use that tag for exact reproduction of the paper results. The current
|
|
6
|
-
`0.2.
|
|
6
|
+
`0.2.1` release is a substantial workflow refactor.
|
|
7
|
+
|
|
8
|
+
## `0.2.1` - 2026-06-01
|
|
9
|
+
|
|
10
|
+
### Fixed
|
|
11
|
+
|
|
12
|
+
- Restored Python 3.10 compatibility by replacing the Python 3.11-only
|
|
13
|
+
`typing.Self` annotation in Gaussian-process model loading.
|
|
7
14
|
|
|
8
15
|
## `0.2.0` - 2026-06-01
|
|
9
16
|
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|
|
File without changes
|