1.6. Building conda packages

One may want to keep both convenience and personalization of the DeePMD-kit. To achieve this goal, one can consider building conda packages. We provide building scripts in deepmd-kit-recipes organization. These building tools are driven by conda-build and conda-smithy.

For example, if one wants to turn on MPIIO package in LAMMPS, go to lammps-dp-feedstock repository and modify recipe/build.sh. -D PKG_MPIIO=OFF should be changed to -D PKG_MPIIO=ON. Then go to the main directory and executing


This requires that Docker has been installed. After the building, the packages will be generated in build_artifacts/linux-64 and build_artifacts/noarch, and then one can install then executing

conda create -n deepmd lammps-dp -c file:///path/to/build_artifacts -c https://conda.deepmodeling.org -c nvidia

One may also upload packages to one’s Anaconda channel, so they can be installed on other machines:

anaconda upload /path/to/build_artifacts/linux-64/*.tar.bz2 /path/to/build_artifacts/noarch/*.tar.bz2