From 971f4f0e3df33fbe834be0cba7398744da4a9fa3 Mon Sep 17 00:00:00 2001 From: harryswift01 Date: Thu, 30 Apr 2026 11:29:24 +0100 Subject: [PATCH 1/3] chore(dependencies): update numba dependency to use correct version in conda-recipe/meta.yaml --- conda-recipe/meta.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/conda-recipe/meta.yaml b/conda-recipe/meta.yaml index 9812831..e2f816a 100644 --- a/conda-recipe/meta.yaml +++ b/conda-recipe/meta.yaml @@ -39,7 +39,7 @@ requirements: - distributed >=2026.1.2,<2026.2.0 - dask-jobqueue >=0.9,<0.10 - pytest-xdist >=3.8, <3.9 - - numba >=0.65.0, <0.7 + - numba >=0.65.1, <0.70 test: imports: From 82a5b7c22673b6adb764b48b986768dc07174cf0 Mon Sep 17 00:00:00 2001 From: harryswift01 Date: Thu, 30 Apr 2026 11:31:41 +0100 Subject: [PATCH 2/3] docs(conda): update summary witin `conda-recipe/meta.yaml` to match description in `pyproject.toml` --- conda-recipe/meta.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/conda-recipe/meta.yaml b/conda-recipe/meta.yaml index e2f816a..81d9d61 100644 --- a/conda-recipe/meta.yaml +++ b/conda-recipe/meta.yaml @@ -51,4 +51,4 @@ about: home: https://ccpbiosim.github.io/CodeEntropy/ license: MIT license_file: LICENSE - summary: "Entropy analysis tools for macromolecular systems and MD simulation" + summary: "CodeEntropy is a Python package for computing the configurational entropy of macromolecular systems using forces sampled from molecular dynamics (MD) simulations. It implements the multiscale cell correlation method to provide accurate and efficient entropy estimates, supporting a wide range of applications in molecular simulation and statistical mechanics." From 3b48df319c0252230f4ec7c077949c0ae8adecae Mon Sep 17 00:00:00 2001 From: harryswift01 Date: Thu, 30 Apr 2026 11:56:02 +0100 Subject: [PATCH 3/3] docs(conda): update about section within `conda-recipe/meta.yaml` to include more metadata --- conda-recipe/meta.yaml | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/conda-recipe/meta.yaml b/conda-recipe/meta.yaml index 81d9d61..32d4183 100644 --- a/conda-recipe/meta.yaml +++ b/conda-recipe/meta.yaml @@ -48,7 +48,13 @@ test: - CodeEntropy --help about: - home: https://ccpbiosim.github.io/CodeEntropy/ + home: https://github.com/CCPBioSim/CodeEntropy license: MIT + license_family: MIT license_file: LICENSE - summary: "CodeEntropy is a Python package for computing the configurational entropy of macromolecular systems using forces sampled from molecular dynamics (MD) simulations. It implements the multiscale cell correlation method to provide accurate and efficient entropy estimates, supporting a wide range of applications in molecular simulation and statistical mechanics." + license_url: https://github.com/CCPBioSim/CodeEntropy/blob/main/LICENSE + summary: Python package for calculating configurational entropy from molecular dynamics simulations using the multiscale cell correlation method. + description: "CodeEntropy is a Python package for computing the configurational entropy of macromolecular systems using forces sampled from molecular dynamics (MD) simulations. It implements the multiscale cell correlation method to provide accurate and efficient entropy estimates, supporting a wide range of applications in molecular simulation and statistical mechanics." + dev_url: https://github.com/CCPBioSim/CodeEntropy + doc_url: https://codeentropy.readthedocs.io/en/latest/ + doc_source_url: https://github.com/CCPBioSim/CodeEntropy/blob/main/README.md