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Fix: the Docker build needed updating for changes in SEAMM #39

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Jul 30, 2024
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2 changes: 2 additions & 0 deletions HISTORY.rst
Original file line number Diff line number Diff line change
@@ -1,6 +1,8 @@
=======
History
=======
2024.7.30 -- Fix: the Docker build needed updating for changes in SEAMM

2024.7.29 -- Bugfix: initial version of dftbplus.ini
* The initial version of dftbplus.ini was not generated correctly if it was
missing. This caused a crash when running DFTB+.
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2 changes: 1 addition & 1 deletion devtools/docker/Dockerfile
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@ FROM molssi/mamba141

LABEL org.opencontainers.image.authors="psaxe@molssi.org"

COPY ./environment.yml /root/environment.yml
COPY ./dftbplus_step/data/seamm-dftbplus.yml /root/environment.yml

RUN mamba env update -f /root/environment.yml

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