Add py-plumed to the build

.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: |

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
+

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

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