CHANGELOG.md
CITATION.cff
CODE_OF_CONDUCT.md
CONTRIBUTING.md
LICENSE
MANIFEST.in
README.md
SECURITY.md
SUPPORT.md
mkdocs.yml
pyproject.toml
bff/__init__.py
bff/cli.py
bff/data.py
bff/plotting.py
bff/tools.py
bff/topology.py
bff/bayes/__init__.py
bff/bayes/gaussian_process.py
bff/bayes/kernels.py
bff/bayes/learning.py
bff/bayes/likelihoods.py
bff/bayes/means.py
bff/bayes/posterior.py
bff/bayes/priors.py
bff/bayes/results.py
bff/bayes/utils.py
bff/domain/__init__.py
bff/domain/bias.py
bff/domain/sample.py
bff/domain/specs.py
bff/io/__init__.py
bff/io/colvars.py
bff/io/commands.py
bff/io/cp2k.py
bff/io/extxyz.py
bff/io/logs.py
bff/io/mdp.py
bff/io/plumed.py
bff/io/progress.py
bff/io/schedulers.py
bff/io/utils.py
bff/mcmc/__init__.py
bff/mcmc/convergence.py
bff/mcmc/proposal.py
bff/mcmc/sampler.py
bff/qoi/__init__.py
bff/qoi/analysis.py
bff/qoi/data.py
bff/qoi/hbonds.py
bff/qoi/rdf.py
bff/qoi/routines.py
bff/workflows/__init__.py
bff/workflows/examples.py
bff/workflows/_shared/__init__.py
bff/workflows/_shared/campaign.py
bff/workflows/_shared/config.py
bff/workflows/_shared/preparation.py
bff/workflows/_shared/scheduler.py
bff/workflows/analyze/__init__.py
bff/workflows/analyze/__main__.py
bff/workflows/analyze/config.py
bff/workflows/analyze/main.py
bff/workflows/build/__init__.py
bff/workflows/build/__main__.py
bff/workflows/build/config.py
bff/workflows/build/main.py
bff/workflows/evaluate_snapshots/__init__.py
bff/workflows/evaluate_snapshots/__main__.py
bff/workflows/evaluate_snapshots/config.py
bff/workflows/evaluate_snapshots/main.py
bff/workflows/fit/__init__.py
bff/workflows/fit/__main__.py
bff/workflows/fit/config.py
bff/workflows/fit/main.py
bff/workflows/learn/__init__.py
bff/workflows/learn/__main__.py
bff/workflows/learn/config.py
bff/workflows/learn/main.py
bff/workflows/md/__init__.py
bff/workflows/md/__main__.py
bff/workflows/md/config.py
bff/workflows/md/main.py
bff/workflows/prepare_assets/__init__.py
bff/workflows/prepare_assets/__main__.py
bff/workflows/prepare_assets/config.py
bff/workflows/prepare_assets/main.py
bff/workflows/sample/__init__.py
bff/workflows/sample/__main__.py
bff/workflows/sample/config.py
bff/workflows/sample/main.py
bff/workflows/validate/__init__.py
bff/workflows/validate/__main__.py
bff/workflows/validate/config.py
bff/workflows/validate/main.py
bfflearn.egg-info/PKG-INFO
bfflearn.egg-info/SOURCES.txt
bfflearn.egg-info/dependency_links.txt
bfflearn.egg-info/entry_points.txt
bfflearn.egg-info/requires.txt
bfflearn.egg-info/top_level.txt
docs/architecture.md
docs/changelog.md
docs/cli.md
docs/development.md
docs/index.md
docs/installation.md
docs/assets/bff-logo.pdf
docs/assets/bff-logo.svg
docs/configuration/analyze.md
docs/configuration/build.md
docs/configuration/evaluate-snapshots.md
docs/configuration/fit.md
docs/configuration/learn.md
docs/configuration/prepare-assets.md
docs/configuration/sample.md
docs/configuration/validate.md
docs/examples/acetate.md
docs/examples/arbitrary-data.md
docs/examples/index.md
docs/examples/neon-mie-lgpmd.md
tests/test_examples.py
tests/test_plotting.py
tests/test_topology.py
tests/bayes/test_gaussian_process.py
tests/bayes/test_learning_problem.py
tests/bayes/test_likelihoods.py
tests/bayes/test_priors_posterior.py
tests/bayes/test_results.py
tests/bayes/test_utils.py
tests/domain/test_specs.py
tests/io/_fake_mdanalysis.py
tests/io/test_cp2k.py
tests/io/test_cp2k_collect.py
tests/io/test_logs.py
tests/io/test_mdp.py
tests/mcmc/test_convergence.py
tests/mcmc/test_proposal.py
tests/mcmc/test_sampler.py
tests/qoi/test_data.py
tests/workflows/test_charge_constraints.py
tests/workflows/test_configs.py
tests/workflows/test_regressions.py
tests/workflows/test_scheduler.py