Merge pull request #39 from molssi-seamm/dev

Fix: the Docker build needed updating for changes in SEAMM
molssi-seamm · Jul 30, 2024 · 18227b2 · 18227b2
2 parents 62929e1 + 8f0fd42
commit 18227b2
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diff --git a/HISTORY.rst b/HISTORY.rst
@@ -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+.

diff --git a/devtools/docker/Dockerfile b/devtools/docker/Dockerfile
@@ -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