meta-vlx

This repository collects recipes and scripts for the automated build of VeloxChem.

Note that the recipes are parametrized: we store a template meta.yaml.in which gets configured during execution of the deploy-cxx.yml action.

Using conda-build locally

1. Copy meta.yaml.in to meta.yaml.

2. Configure the parametrized fields to suit your needs.

3. Install Miniforge: https://conda-forge.org/download/ This will get us the latest Miniforge for Linux. Configure the installation as you see fit.

   $ curl -LO https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge3-Linux-x86_64.sh
   $ bash Miniforge3-Linux-x86_64.sh

   You should log out and log back in (or close and re-open the terminal) for the changes to take effect.

   • On macOS, you need a non-broken SDK:

     $ curl -fsSL https://github.com/phracker/MacOSX-SDKs/releases/download/10.15/MacOSX10.9.sdk.tar.xz > ${HOME}/MacOSX10.9.sdk.tar.xz
     $ tar -xzf ${HOME}/MacOSX10.9.sdk.tar.xz

     and then you must edit conda-recipes/veloxchem/conda_build_config.yaml such that CONDA_BUILD_SYSROOT points to the location of the SDK.

4. Install conda-build: https://docs.conda.io/projects/conda-build/en/latest/

   $ conda activate base
   $ conda install conda-build python=3.11

5. Clone the veloxchem repository. Note that the veloxchem folder must be at the same level as the conda-recipes folder of this repository.

6. You can build the package with:

   $ cd conda-recipes
   $ conda build veloxchem -c conda-forge

7. The build packages are stored locally, but can be uploaded to the online index at Anaconda.org You need to install the anaconda client and get an account.

   $ conda install anaconda-client
   $ conda config --set anaconda_upload no

   You login with:

   $ anaconda login

   And upload with:

   $ anaconda upload $HOME/miniforge3/conda-bld/linux-64/veloxchem-1.0rc4-py_0.tar.bz2 -u veloxchem -l test