diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml index 831b4dbd..ac8b28e6 100644 --- a/devtools/conda-envs/test_env.yaml +++ b/devtools/conda-envs/test_env.yaml @@ -16,7 +16,7 @@ dependencies: - codecov # Package dependencies - - numpy + - numpy<2 - pandas - pytorch - pydantic<2 diff --git a/mlcolvar/utils/fes.py b/mlcolvar/utils/fes.py index 4bf34c8d..a5961fd4 100644 --- a/mlcolvar/utils/fes.py +++ b/mlcolvar/utils/fes.py @@ -180,7 +180,7 @@ def compute_fes( (X[:, i].min() - offset, X[:, i].max() + offset) for i in range(dim) ] grid_list = [np.linspace(b[0], b[1], num_samples) for b in bounds] - grid = np.meshgrid(*grid_list) + grid = list(np.meshgrid(*grid_list)) positions = np.vstack([g.ravel() for g in grid]).T # divide in blocks diff --git a/requirements.txt b/requirements.txt index 32acba71..c5283ab0 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,6 +1,6 @@ lightning torch -numpy +numpy<2 pandas matplotlib kdepy \ No newline at end of file