diff --git a/.github/workflows/release.yaml b/.github/workflows/release.yaml index b2d803e..df65713 100644 --- a/.github/workflows/release.yaml +++ b/.github/workflows/release.yaml @@ -163,30 +163,36 @@ jobs: sed -i "s/^{% set version = \".*\" %}$/{% set version = \"${{ github.event.inputs.version }}\" %}/" conda-recipe/meta.yaml grep '{% set version' conda-recipe/meta.yaml - - name: Setup Conda + - name: Setup Conda (conda-forge only) uses: conda-incubator/setup-miniconda@v3 with: miniforge-variant: Miniforge3 python-version: "3.12" - auto-activate-base: false + auto-activate: false + conda-remove-defaults: true + channels: conda-forge + channel-priority: strict - name: Install build tools shell: bash -l {0} run: | conda install -y conda-build anaconda-client - conda config --add channels conda-forge - conda config --set channel_priority strict conda config --set anaconda_upload no - name: Build package shell: bash -l {0} + env: + PIP_NO_INDEX: "0" run: | + PKG_PATH=$(conda build conda-recipe --output) + echo "PKG_PATH=$PKG_PATH" >> "$GITHUB_ENV" conda build conda-recipe + test -f "$PKG_PATH" + echo "Built: $PKG_PATH" - name: Upload to Anaconda shell: bash -l {0} env: ANACONDA_API_TOKEN: ${{ secrets.ANACONDA_TOKEN }} run: | - PKG_PATH=$(conda build conda-recipe --output) anaconda -t "$ANACONDA_API_TOKEN" upload "$PKG_PATH" --user CCPBioSim --force diff --git a/README.md b/README.md index db32d17..c55871d 100644 --- a/README.md +++ b/README.md @@ -8,6 +8,7 @@ CodeEntropy | **Documentation** | [![Weekly Docs](https://github.com/CCPBioSim/CodeEntropy/actions/workflows/weekly-docs.yaml/badge.svg)](https://github.com/CCPBioSim/CodeEntropy/actions/workflows/weekly-docs.yaml) [![Docs - Status](https://app.readthedocs.org/projects/codeentropy/badge/?version=latest)](https://codeentropy.readthedocs.io/en/latest/?badge=latest) | | **Citation** | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.17570721.svg)](https://doi.org/10.5281/zenodo.17570721) | | **PyPI** | ![PyPI - Status](https://img.shields.io/pypi/status/codeentropy?logo=pypi&logoColor=white) ![PyPI - Version](https://img.shields.io/pypi/v/codeentropy?logo=pypi&logoColor=white) ![PyPI - Python Version](https://img.shields.io/pypi/pyversions/CodeEntropy) ![PyPI - Total Downloads](https://img.shields.io/pepy/dt/codeentropy?logo=pypi&logoColor=white&color=blue) ![PyPI - Monthly Downloads](https://img.shields.io/pypi/dm/CodeEntropy?logo=pypi&logoColor=white&color=blue) | +| **Anaconda** | [![Anaconda.org](https://anaconda.org/CCPBioSim/codeentropy/badges/version.svg)](https://anaconda.org/CCPBioSim/codeentropy/) [![Last Updated](https://anaconda.org/CCPBioSim/codeentropy/badges/latest_release_date.svg)](https://anaconda.org/CCPBioSim/codeentropy) [![Platforms](https://anaconda.org/CCPBioSim/codeentropy/badges/platforms.svg)](https://anaconda.org/CCPBioSim/codeentropy) [![License](https://anaconda.org/CCPBioSim/codeentropy/badges/license.svg)](https://anaconda.org/CCPBioSim/codeentropy) [![Downloads](https://anaconda.org/CCPBioSim/codeentropy/badges/downloads.svg)](https://anaconda.org/CCPBioSim/codeentropy)| | **Quality** | [![Coverage Status](https://coveralls.io/repos/github/CCPBioSim/CodeEntropy/badge.svg?branch=main)](https://coveralls.io/github/CCPBioSim/CodeEntropy?branch=main) | 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. diff --git a/conda-recipe/meta.yaml b/conda-recipe/meta.yaml index f87d610..2caa806 100644 --- a/conda-recipe/meta.yaml +++ b/conda-recipe/meta.yaml @@ -1,4 +1,4 @@ -{% set name = "CodeEntropy" %} +{% set name = "codeentropy" %} {% set version = "0.0.0" %} package: @@ -10,7 +10,9 @@ source: build: noarch: python - script: python -m pip install . -vv --no-deps + script: | + python -m pip install . -vv --no-deps + PIP_NO_INDEX=0 python -m pip install -vv --index-url https://pypi.org/simple waterEntropy entry_points: - CodeEntropy=CodeEntropy.cli:main @@ -20,19 +22,21 @@ requirements: - pip - flit-core >=3.4,<4 run: - - python >=3.11 + - python >=3.12 - numpy >=2.3,<3.0 - mdanalysis >=2.10,<3.0 - pandas >=3.0,<3.1 - psutil >=7.1,<8.0 - pyyaml >=6.0,<7.0 - - python-json-logger >=4.0,<5.0 + - python-json-logger >=2.0,<3.0 - rich >=14.2,<15.0 - - art >=6.5,<7.0 + - python-art >=6.5,<7.0 - networkx >=3.6,<3.7 - matplotlib >=3.10,<3.11 - - waterentropy >=2,<2.1 - requests >=2.32,<3.0 + - dask >=2026.1.2,<2026.2.0 + - distributed >=2026.1.2,<2026.2.0 + - dask-jobqueue >=0.9,<0.10 test: imports: diff --git a/docs/getting_started.rst b/docs/getting_started.rst index 51f7b20..ff3cdba 100644 --- a/docs/getting_started.rst +++ b/docs/getting_started.rst @@ -51,7 +51,7 @@ Install CodeEntropy: .. code-block:: bash - conda install -c conda-forge -c CCPBioSim CodeEntropy + conda install -c conda-forge -c CCPBioSim codeentropy Input Files