CODE_OF_CONDUCT.md
LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.cfg
mlcolvar/.gitignore
mlcolvar/__init__.py
mlcolvar/_version.py
mlcolvar/py.typed
mlcolvar.egg-info/PKG-INFO
mlcolvar.egg-info/SOURCES.txt
mlcolvar.egg-info/dependency_links.txt
mlcolvar.egg-info/not-zip-safe
mlcolvar.egg-info/requires.txt
mlcolvar.egg-info/top_level.txt
mlcolvar/core/__init__.py
mlcolvar/core/loss/__init__.py
mlcolvar/core/loss/autocorrelation.py
mlcolvar/core/loss/eigvals.py
mlcolvar/core/loss/elbo.py
mlcolvar/core/loss/fisher.py
mlcolvar/core/loss/mse.py
mlcolvar/core/loss/tda_loss.py
mlcolvar/core/nn/__init__.py
mlcolvar/core/nn/feedforward.py
mlcolvar/core/nn/utils.py
mlcolvar/core/stats/__init__.py
mlcolvar/core/stats/lda.py
mlcolvar/core/stats/pca.py
mlcolvar/core/stats/stats.py
mlcolvar/core/stats/tica.py
mlcolvar/core/stats/utils.py
mlcolvar/core/transform/__init__.py
mlcolvar/core/transform/normalization.py
mlcolvar/core/transform/transform.py
mlcolvar/core/transform/utils.py
mlcolvar/cvs/__init__.py
mlcolvar/cvs/cv.py
mlcolvar/cvs/multitask/__init__.py
mlcolvar/cvs/multitask/multitask.py
mlcolvar/cvs/supervised/__init__.py
mlcolvar/cvs/supervised/deeplda.py
mlcolvar/cvs/supervised/deeptda.py
mlcolvar/cvs/supervised/regression.py
mlcolvar/cvs/timelagged/__init__.py
mlcolvar/cvs/timelagged/deeptica.py
mlcolvar/cvs/unsupervised/__init__.py
mlcolvar/cvs/unsupervised/autoencoder.py
mlcolvar/cvs/unsupervised/vae.py
mlcolvar/data/__init__.py
mlcolvar/data/dataloader.py
mlcolvar/data/datamodule.py
mlcolvar/data/dataset.py
mlcolvar/tests/test_core_nn_feedforward.py
mlcolvar/tests/test_core_stats_lda.py
mlcolvar/tests/test_core_stats_pca.py
mlcolvar/tests/test_core_stats_tica.py
mlcolvar/tests/test_core_transform_normalization.py
mlcolvar/tests/test_core_transform_utils.py
mlcolvar/tests/test_cvs.py
mlcolvar/tests/test_cvs_multitask_multitask.py
mlcolvar/tests/test_cvs_slowmodes_deeptica.py
mlcolvar/tests/test_cvs_supervised_deeplda.py
mlcolvar/tests/test_cvs_supervised_regression.py
mlcolvar/tests/test_cvs_supervised_tda.py
mlcolvar/tests/test_cvs_unsupervised_autoencoder.py
mlcolvar/tests/test_cvs_unsupervised_vae.py
mlcolvar/tests/test_utils_data_dataloader.py
mlcolvar/tests/test_utils_data_datamodule.py
mlcolvar/tests/test_utils_data_dataset.py
mlcolvar/tests/test_utils_data_timelagged.py
mlcolvar/tests/test_utils_explain.py
mlcolvar/tests/test_utils_fes.py
mlcolvar/tests/test_utils_io.py
mlcolvar/tests/test_utils_plot.py
mlcolvar/tests/test_utils_trainer.py
mlcolvar/tests/data/mb-mcmc.dat
mlcolvar/tests/data/state_A.dat
mlcolvar/tests/data/state_B.dat
mlcolvar/tests/data/state_C.dat
mlcolvar/tests/lightning_logs/version_0/hparams.yaml
mlcolvar/tests/lightning_logs/version_0/metrics.csv
mlcolvar/tests/lightning_logs/version_1/hparams.yaml
mlcolvar/tests/lightning_logs/version_1/metrics.csv
mlcolvar/tests/lightning_logs/version_10/hparams.yaml
mlcolvar/tests/lightning_logs/version_10/metrics.csv
mlcolvar/tests/lightning_logs/version_11/hparams.yaml
mlcolvar/tests/lightning_logs/version_11/metrics.csv
mlcolvar/tests/lightning_logs/version_12/hparams.yaml
mlcolvar/tests/lightning_logs/version_12/metrics.csv
mlcolvar/tests/lightning_logs/version_13/hparams.yaml
mlcolvar/tests/lightning_logs/version_13/metrics.csv
mlcolvar/tests/lightning_logs/version_14/hparams.yaml
mlcolvar/tests/lightning_logs/version_14/metrics.csv
mlcolvar/tests/lightning_logs/version_15/hparams.yaml
mlcolvar/tests/lightning_logs/version_15/metrics.csv
mlcolvar/tests/lightning_logs/version_16/hparams.yaml
mlcolvar/tests/lightning_logs/version_16/metrics.csv
mlcolvar/tests/lightning_logs/version_17/hparams.yaml
mlcolvar/tests/lightning_logs/version_17/metrics.csv
mlcolvar/tests/lightning_logs/version_18/hparams.yaml
mlcolvar/tests/lightning_logs/version_18/metrics.csv
mlcolvar/tests/lightning_logs/version_19/hparams.yaml
mlcolvar/tests/lightning_logs/version_19/metrics.csv
mlcolvar/tests/lightning_logs/version_2/hparams.yaml
mlcolvar/tests/lightning_logs/version_2/metrics.csv
mlcolvar/tests/lightning_logs/version_20/hparams.yaml
mlcolvar/tests/lightning_logs/version_20/metrics.csv
mlcolvar/tests/lightning_logs/version_21/hparams.yaml
mlcolvar/tests/lightning_logs/version_21/metrics.csv
mlcolvar/tests/lightning_logs/version_22/hparams.yaml
mlcolvar/tests/lightning_logs/version_22/metrics.csv
mlcolvar/tests/lightning_logs/version_23/hparams.yaml
mlcolvar/tests/lightning_logs/version_23/metrics.csv
mlcolvar/tests/lightning_logs/version_24/hparams.yaml
mlcolvar/tests/lightning_logs/version_24/metrics.csv
mlcolvar/tests/lightning_logs/version_25/hparams.yaml
mlcolvar/tests/lightning_logs/version_25/metrics.csv
mlcolvar/tests/lightning_logs/version_26/hparams.yaml
mlcolvar/tests/lightning_logs/version_26/metrics.csv
mlcolvar/tests/lightning_logs/version_27/hparams.yaml
mlcolvar/tests/lightning_logs/version_27/metrics.csv
mlcolvar/tests/lightning_logs/version_28/hparams.yaml
mlcolvar/tests/lightning_logs/version_28/metrics.csv
mlcolvar/tests/lightning_logs/version_29/hparams.yaml
mlcolvar/tests/lightning_logs/version_29/metrics.csv
mlcolvar/tests/lightning_logs/version_3/hparams.yaml
mlcolvar/tests/lightning_logs/version_3/metrics.csv
mlcolvar/tests/lightning_logs/version_30/hparams.yaml
mlcolvar/tests/lightning_logs/version_30/metrics.csv
mlcolvar/tests/lightning_logs/version_31/hparams.yaml
mlcolvar/tests/lightning_logs/version_31/metrics.csv
mlcolvar/tests/lightning_logs/version_32/hparams.yaml
mlcolvar/tests/lightning_logs/version_32/metrics.csv
mlcolvar/tests/lightning_logs/version_33/hparams.yaml
mlcolvar/tests/lightning_logs/version_33/metrics.csv
mlcolvar/tests/lightning_logs/version_34/hparams.yaml
mlcolvar/tests/lightning_logs/version_34/metrics.csv
mlcolvar/tests/lightning_logs/version_35/hparams.yaml
mlcolvar/tests/lightning_logs/version_35/metrics.csv
mlcolvar/tests/lightning_logs/version_36/hparams.yaml
mlcolvar/tests/lightning_logs/version_36/metrics.csv
mlcolvar/tests/lightning_logs/version_37/hparams.yaml
mlcolvar/tests/lightning_logs/version_37/metrics.csv
mlcolvar/tests/lightning_logs/version_38/hparams.yaml
mlcolvar/tests/lightning_logs/version_38/metrics.csv
mlcolvar/tests/lightning_logs/version_39/hparams.yaml
mlcolvar/tests/lightning_logs/version_39/metrics.csv
mlcolvar/tests/lightning_logs/version_4/hparams.yaml
mlcolvar/tests/lightning_logs/version_4/metrics.csv
mlcolvar/tests/lightning_logs/version_40/hparams.yaml
mlcolvar/tests/lightning_logs/version_40/metrics.csv
mlcolvar/tests/lightning_logs/version_41/hparams.yaml
mlcolvar/tests/lightning_logs/version_41/metrics.csv
mlcolvar/tests/lightning_logs/version_42/hparams.yaml
mlcolvar/tests/lightning_logs/version_42/metrics.csv
mlcolvar/tests/lightning_logs/version_43/hparams.yaml
mlcolvar/tests/lightning_logs/version_43/metrics.csv
mlcolvar/tests/lightning_logs/version_44/hparams.yaml
mlcolvar/tests/lightning_logs/version_44/metrics.csv
mlcolvar/tests/lightning_logs/version_45/hparams.yaml
mlcolvar/tests/lightning_logs/version_45/metrics.csv
mlcolvar/tests/lightning_logs/version_46/hparams.yaml
mlcolvar/tests/lightning_logs/version_46/metrics.csv
mlcolvar/tests/lightning_logs/version_47/hparams.yaml
mlcolvar/tests/lightning_logs/version_47/metrics.csv
mlcolvar/tests/lightning_logs/version_48/hparams.yaml
mlcolvar/tests/lightning_logs/version_48/metrics.csv
mlcolvar/tests/lightning_logs/version_49/hparams.yaml
mlcolvar/tests/lightning_logs/version_49/metrics.csv
mlcolvar/tests/lightning_logs/version_5/hparams.yaml
mlcolvar/tests/lightning_logs/version_5/metrics.csv
mlcolvar/tests/lightning_logs/version_50/hparams.yaml
mlcolvar/tests/lightning_logs/version_50/metrics.csv
mlcolvar/tests/lightning_logs/version_51/hparams.yaml
mlcolvar/tests/lightning_logs/version_51/metrics.csv
mlcolvar/tests/lightning_logs/version_6/hparams.yaml
mlcolvar/tests/lightning_logs/version_6/metrics.csv
mlcolvar/tests/lightning_logs/version_7/hparams.yaml
mlcolvar/tests/lightning_logs/version_7/metrics.csv
mlcolvar/tests/lightning_logs/version_8/hparams.yaml
mlcolvar/tests/lightning_logs/version_8/metrics.csv
mlcolvar/tests/lightning_logs/version_9/hparams.yaml
mlcolvar/tests/lightning_logs/version_9/metrics.csv
mlcolvar/utils/__init__.py
mlcolvar/utils/explain.py
mlcolvar/utils/fes.py
mlcolvar/utils/io.py
mlcolvar/utils/plot.py
mlcolvar/utils/timelagged.py
mlcolvar/utils/trainer.py