Install DeePMD-kit via conda

Building the conda environment

To install the GPU-enabled version, prepare the following environment.yml file:

name: dpmd
- deepmodeling
- nvidia
- conda-forge
- main
- python=3.9
- cudatoolkit=11.3
- deepmd-kit=*[build=*_cuda11.3_gpu]
- lammps-dp
- libdeepmd=*[build=*_cuda11.3_gpu]
- libtensorflow_cc=*[build=cuda113hbf71e95_1]
- horovod

And construct the environment at ./env from the environment.yml by

conda env create \
    -f environment.yml \    # Name of the environment YAML spec
    -p $(pwd)/env           # Location for the environment to be created

After the environment construction is finished, you can enter the conda environment by

conda activate $(pwd)/env

Additional notes

GPU dependency

To install the GPU-enabled version, one need to have the GPUs and CUDA library available at the time the environment is being built because of the __cuda virtual package dependency. This can be avoided by specifying CONDA_OVERRIDE_CUDA="xxx" environment (e.g., CONDA_OVERRIDE_CUDA="11.2.2" on Anvil or CONDA_OVERRIDE_CUDA="11.0.2" on SDSC Expanse) at install time, but CUDA is still required upon running the program. (See also [BUG] Conda (CUDA) & TF 2.7 · Issue #1362 · deepmodeling/deepmd-kit (

You can chcek the output of conda info for whether the virtual dependency __cuda is present to see if CUDA is properly installed and recognized, e.g.,

(base) [[email protected] test-dpmd]$ conda info

     active environment : base
    active env location : /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen2/gcc-10.2.0/anaconda3-2020.11-weucuj4yrdybcuqro5v3mvuq3po7rhjt
            shell level : 1
       user config file : /home/chazeon/.condarc
 populated config files :
          conda version : 4.9.2
    conda-build version : 3.20.5
         python version :
       virtual packages : __cuda=11.2=0
       base environment : /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen2/gcc-10.2.0/anaconda3-2020.11-weucuj4yrdybcuqro5v3mvuq3po7rhjt  (read only)
           channel URLs :
          package cache : /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen2/gcc-10.2.0/anaconda3-2020.11-weucuj4yrdybcuqro5v3mvuq3po7rhjt/pkgs
       envs directories : /home/chazeon/.conda/envs
               platform : linux-64
             user-agent : conda/4.9.2 requests/2.24.0 CPython/3.8.5 Linux/4.18.0-147.el8.x86_64 centos/8.1.1911 glibc/2.28
                UID:GID : 520832:10478
             netrc file : None
           offline mode : False

conda vs. mamba

mamba is a drop-in replacement of conda written in C with compatible CLI interface, only faster

mamba vs. micromamba

To install micromamba, you almost only have to copy a single binary, so it is easy to install. But it behaves differently with mamba, although preserves most of its “essential function”. The differents would introduce frictions, e.g.,

So you would want to install mamba after installing the micro- version.

conda env build vs. conda build

conda build is a CLI-focused tool whereas conda env focus on using a YAML description file. Both resolves dependencies on installation.

conda env is now a part of conda.

This is similar to the docker’s situation if you are familiar with it.

Anaconda vs. miniconda

From Anaconda vs. miniconda via StackOverflow:

Now we also have the option to use miniforge.

See also