diff --git a/nwx_build_environment/nwx_buildenv.dockerfile b/nwx_build_environment/nwx_buildenv.dockerfile index 211e842..7da18af 100644 --- a/nwx_build_environment/nwx_buildenv.dockerfile +++ b/nwx_build_environment/nwx_buildenv.dockerfile @@ -22,7 +22,7 @@ RUN apt-get update \ libxml2-dev \ libxslt-dev \ nwchem \ - && pip install gcovr numpy qcelemental qcengine networkx \ + && pip install gcovr numpy qcelemental qcengine networkx ase \ && apt-get clean && rm -rf /var/lib/apt/lists/* COPY toolchains /toolchains