diff --git a/HISTORY.rst b/HISTORY.rst index 815e156..28aec38 100644 --- a/HISTORY.rst +++ b/HISTORY.rst @@ -1,6 +1,9 @@ ======= History ======= +2024.6.21.1 -- Internal release for Docker + * There was an internal issue creating the Docker image. + 2024.6.21 -- Switching to RDKit for SMILES * Using RDKit for SMILES since we found some issues with OpenBabel, and also the atom typing uses RDKit, so this is more compatible. diff --git a/devtools/docker/Dockerfile b/devtools/docker/Dockerfile index ae85009..730b40e 100644 --- a/devtools/docker/Dockerfile +++ b/devtools/docker/Dockerfile @@ -1,6 +1,6 @@ FROM molssi/mamba141 -COPY ./environment.yml /root/environment.yml +COPY ./docker__step/data/seamm-packmol.yml /root/environment.yml RUN mamba env update -f /root/environment.yml diff --git a/packmol_step/data/seamm-packmol.yml b/packmol_step/data/seamm-packmol.yml index dac0df7..3b8e63d 100644 --- a/packmol_step/data/seamm-packmol.yml +++ b/packmol_step/data/seamm-packmol.yml @@ -4,4 +4,4 @@ channels: dependencies: - python # Executables, etc. - - packmol==20.2.2 + - packmol