From 54dae40159fdb1e1d389ebd7d9e5fe780ad22e66 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Tue, 7 Mar 2023 08:04:54 +0100
Subject: [PATCH] update Docker base image: ubuntu:22.04
---
docker/Dockerfile | 8 ++++----
1 file changed, 4 insertions(+), 4 deletions(-)
diff --git a/docker/Dockerfile b/docker/Dockerfile
index 1dce8f696..d18bad77b 100644
--- a/docker/Dockerfile
+++ b/docker/Dockerfile
@@ -1,11 +1,11 @@
-FROM ubuntu:20.04
+FROM ubuntu:22.04
# ARGUMENTS
###########
ARG OPENSTRUCTURE_VERSION="2.3.1"
ARG SRC_FOLDER="/usr/local/src"
ARG CPUS_FOR_MAKE=2
-ARG OPENMM_VERSION="7.1.1"
+ARG OPENMM_VERSION="7.7.0"
ARG OPENMM_INCLUDE_PATH="/usr/local/openmm/include/"
ARG OPENMM_LIB_PATH="/usr/local/openmm/lib/"
ARG DEBIAN_FRONTEND=noninteractive
@@ -32,6 +32,7 @@ RUN apt-get update -y && apt-get install -y cmake \
doxygen \
swig \
clustalw \
+ cython3 \
locales && \
# CLEANUP
rm -rf /var/lib/apt/lists/*
@@ -62,7 +63,6 @@ RUN cd ${SRC_FOLDER} && \
cmake .. -DOPTIMIZE=ON \
-DENABLE_MM=ON \
-DCOMPILE_TMTOOLS=1 \
- -DUSE_NUMPY=1 \
-DOPEN_MM_LIBRARY=$OPENMM_LIB_PATH/libOpenMM.so \
-DOPEN_MM_INCLUDE_DIR=$OPENMM_INCLUDE_PATH \
-DOPEN_MM_PLUGIN_DIR=$OPENMM_LIB_PATH/plugins \
@@ -83,7 +83,7 @@ RUN cd ${SRC_FOLDER} && \
#############
WORKDIR /home
ENV OST_ROOT="/usr/local"
-ENV PYTHONPATH="/usr/local/lib64/python3.8/site-packages"
+ENV PYTHONPATH="/usr/local/lib64/python3.10/site-packages"
ENV LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/usr/local/lib64:/usr/local/openmm/lib/"
ENV OPENSTRUCTURE_VERSION=$OPENSTRUCTURE_VERSION
--
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