From 571d6bec457a722f81c475e14f1c30850508fe8c Mon Sep 17 00:00:00 2001 From: "Jonathan M. Waldrop" Date: Tue, 17 Dec 2024 11:59:06 -0600 Subject: [PATCH] add ASE dependency to build image --- nwx_build_environment/nwx_buildenv.dockerfile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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