From 8f0fd426592ec47208322f89cf8562722934a1fc Mon Sep 17 00:00:00 2001 From: Paul Saxe Date: Tue, 30 Jul 2024 10:16:28 -0400 Subject: [PATCH] Fix: the Docker build needed updating for changes in SEAMM --- HISTORY.rst | 2 ++ devtools/docker/Dockerfile | 2 +- 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/HISTORY.rst b/HISTORY.rst index bf746a2..94bf2ae 100644 --- 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 index c2c6f2c..e77d115 100644 --- 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