-
Notifications
You must be signed in to change notification settings - Fork 289
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
- Loading branch information
Showing
1 changed file
with
11 additions
and
11 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Original file line number | Diff line number | Diff line change |
---|---|---|
|
@@ -3,17 +3,17 @@ FROM fedora:37 | |
# note: at variance with centos7, here we have to explicitly install gcc | ||
# mdtraj 1.9.7 does not compile with python 3.11 unless installed from source | ||
# see https://github.com/mdtraj/mdtraj/issues/1761 | ||
RUN yum -y update \ | ||
&& yum -y group install "Development Tools" \ | ||
&& yum -y install gcc-c++ \ | ||
&& yum -y install environment-modules gawk vim wget \ | ||
lapack-devel blas-devel zlib-devel gsl-devel fftw-devel openmpi-devel boost-devel \ | ||
python39 python-devel python-pip \ | ||
&& python3.9 -m pip install numpy \ | ||
&& python3.9 -m pip install cython \ | ||
&& python3.9 -m pip install pandas \ | ||
&& python3.9 -m pip install MDAnalysis \ | ||
&& python3.9 -m pip install git+https://github.com/mdtraj/[email protected] | ||
RUN yum -y update | ||
RUN yum -y group install "Development Tools" | ||
RUN yum -y install gcc-c++ | ||
RUN yum -y install environment-modules gawk vim wget lapack-devel blas-devel \ | ||
zlib-devel gsl-devel fftw-devel openmpi-devel boost-devel \ | ||
python39 python-devel python-pip | ||
RUN python3.9 -m pip install numpy | ||
RUN python3.9 -m pip install cython | ||
RUN python3.9 -m pip install pandas | ||
RUN python3.9 -m pip install MDAnalysis | ||
RUN python3.9 -m pip install git+https://github.com/mdtraj/[email protected] | ||
|
||
RUN useradd -ms /bin/bash plumed | ||
USER plumed | ||
|