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

#. Copy meta.yaml.in to meta.yaml. #. Configure the parametrized fields to suit your needs. #. Install Miniconda: https://docs.conda.io/en/latest/miniconda.html This will get us the latest Miniconda for Linux. Configure the installation as you see fit.

$ curl -LO https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh
$ bash Miniconda3-latest-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.

#. Install conda-build: https://docs.conda.io/projects/conda-build/en/latest/ We also install conda-verify

$ conda install conda-build conda-verify
$ conda update conda conda-build conda-verify

#. Clone the VeloxChem repository into a folder called vlx-conda-build. This clone must be at the same level as the clone of this repository.

#. You can build the package with:

$ conda build veloxchem -c conda-forge

#. 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

You login with:

$ anaconda login

And upload with:

$ anaconda upload /root/miniconda3/conda-bld/noarch/fortran-binary-1.0.6-py_0.tar.bz2