diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index c990422..eb71ff0 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -24,6 +24,7 @@ jobs: conda create --name build source activate build conda-build -c conda-forge plumed + conda-build -c conda-forge py-plumed conda-build -c conda-forge gromacs conda-build -c conda-forge lammps - name: Deploy @@ -33,6 +34,7 @@ jobs: source activate base # needed to have correct CONDA_PREFIX anaconda -t $CONDA_UPLOAD_TOKEN upload -u plumed -l tutorials-2024 $CONDA_PREFIX/conda-bld/*/lammps*.tar.bz2 --force anaconda -t $CONDA_UPLOAD_TOKEN upload -u plumed -l tutorials-2024 $CONDA_PREFIX/conda-bld/*/plumed*.tar.bz2 --force + anaconda -t $CONDA_UPLOAD_TOKEN upload -u plumed -l tutorials-2024 $CONDA_PREFIX/conda-bld/*/py-plumed*.tar.bz2 --force anaconda -t $CONDA_UPLOAD_TOKEN upload -u plumed -l tutorials-2024 $CONDA_PREFIX/conda-bld/*/gromacs*.tar.bz2 --force - name: Test run: | diff --git a/py-plumed/build.sh b/py-plumed/build.sh new file mode 100644 index 0000000..e69fc30 --- /dev/null +++ b/py-plumed/build.sh @@ -0,0 +1,9 @@ +#! /usr/bin/env bash + +cd python +make pip +export plumed_default_kernel=$PREFIX/lib/libplumedKernel$SHLIB_EXT +#export plumed_disable_rtld_deepbind=yes + +$PYTHON -m pip install . --no-deps -vv + diff --git a/py-plumed/conda_build_config.yaml b/py-plumed/conda_build_config.yaml new file mode 100644 index 0000000..65a50c6 --- /dev/null +++ b/py-plumed/conda_build_config.yaml @@ -0,0 +1,9 @@ +CONDA_BUILD_SYSROOT: + - /opt/MacOSX10.13.sdk # [osx and x86_64] + - /opt/MacOSX11.0.sdk # [osx and arm64] +python: + - 3.8 + - 3.9 + - 3.10 + - 3.11 + - 3.12 diff --git a/py-plumed/meta.yaml b/py-plumed/meta.yaml new file mode 100644 index 0000000..4663774 --- /dev/null +++ b/py-plumed/meta.yaml @@ -0,0 +1,52 @@ +{% set name = "py-plumed" %} +{% set version = "2.10" %} +{% set git_rev = "322300d9f2c71bf5de57dbfec92b7c4a109e8f26" %} + +package: + name: {{ name|lower }} + version: {{ version }}.git.{{ git_rev }} + +source: + # url: https://github.com/plumed/plumed2/archive/v{{ version }}.tar.gz + # sha256: 612d2387416b5f82dd8545709921440370e144fd46cef633654cf0ee43bac5f8 + git_url: https://github.com/lab-cosmo/plumed2.git + git_rev: {{ git_rev }} + +build: + number: 0 + skip: True # [win or py2k] + +requirements: + build: + - {{ compiler('c') }} + - make + host: + - python + - pip + - cython + run: + - plumed + - python + +test: + imports: + - plumed + commands: + - python -c "import plumed; p=plumed.Plumed(); print(p)" + +about: + home: http://www.plumed.org/ + license: LGPL-3.0 + license_family: GPL + license_file: COPYING.LESSER + summary: 'Python wrappers for plumed library' + description: | + PLUMED is an open source library for free energy calculations in + molecular systems which works together with some of the most + popular molecular dynamics engines. + doc_url: https://www.plumed.org/doc + dev_url: https://github.com/plumed/plumed2 + +extra: + recipe-maintainers: + - GiovanniBussi