diff --git a/mlcolvar/tests/test_cvs_committor.py b/mlcolvar/tests/test_cvs_committor.py index 02dc61a..ac0a8d6 100644 --- a/mlcolvar/tests/test_cvs_committor.py +++ b/mlcolvar/tests/test_cvs_committor.py @@ -1,6 +1,10 @@ from mlcolvar.cvs.committor.committor import test_committor +from mlcolvar.cvs.committor.utils import test_compute_committor_weights, test_Kolmogorov_bias from mlcolvar.core.loss.committor_loss import test_smart_derivatives + if __name__ == "__main__": test_committor() - test_smart_derivatives() \ No newline at end of file + test_Kolmogorov_bias() + test_smart_derivatives() + test_compute_committor_weights() \ No newline at end of file diff --git a/mlcolvar/tests/test_cvs_supervised_tda.py b/mlcolvar/tests/test_cvs_supervised_tda.py index c1ec6ba..b3300b7 100644 --- a/mlcolvar/tests/test_cvs_supervised_tda.py +++ b/mlcolvar/tests/test_cvs_supervised_tda.py @@ -1,4 +1,6 @@ from mlcolvar.cvs.supervised.deeptda import test_deeptda_cv +from mlcolvar.core.loss.tda_loss import test_tda_loss if __name__ == "__main__": test_deeptda_cv() + test_tda_loss() diff --git a/mlcolvar/tests/test_data_graph.py b/mlcolvar/tests/test_data_graph.py new file mode 100644 index 0000000..9c18f8c --- /dev/null +++ b/mlcolvar/tests/test_data_graph.py @@ -0,0 +1,6 @@ +from mlcolvar.data.graph.atomic import test_atomic_number_table +from mlcolvar.data.graph.neighborhood import test_get_neighborhood + +if __name__ == '__main__': + test_atomic_number_table() + test_get_neighborhood() \ No newline at end of file