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Fixing issue making the Docker image in the release. #35

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merged 1 commit into from
Jun 21, 2024
Merged

Fixing issue making the Docker image in the release. #35

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3 changes: 3 additions & 0 deletions HISTORY.rst
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@@ -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.
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2 changes: 1 addition & 1 deletion devtools/docker/Dockerfile
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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

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2 changes: 1 addition & 1 deletion packmol_step/data/seamm-packmol.yml
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Expand Up @@ -4,4 +4,4 @@ channels:
dependencies:
- python
# Executables, etc.
- packmol==20.2.2
- packmol
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