fedora37

A small fix was required to enable installation of mdtraj on python 3.11

.github/workflows/ci.yml

@@ -211,14 +211,14 @@ jobs:
       run: |
         make -C docker centos7
 
-  # We test on fedora36 to make sure we have compatibility with newer compilers (gcc 12)
-  fedora36:
+  # We test on fedora37 to make sure we have compatibility with newer compilers (gcc 12)
+  fedora37:
     runs-on: ubuntu-20.04
     steps:
     - uses: actions/checkout@v3
     - name: Build and run tests
       run: |
-        make -C docker fedora36
+        make -C docker fedora37
 
   # We test on rockylinux8 as well
   rocky8:

docker/Makefile

@@ -1,14 +1,14 @@
 
-.PHONY: ubuntu plumed2.tgz clean centos7 fedora36 rocky8
+.PHONY: ubuntu plumed2.tgz clean centos7 fedora37 rocky8
 
 ubuntu: plumed2.tgz
 	docker build -t plumed .
 
 centos7: plumed2.tgz
 	docker build -t plumed -f centos7 .
 
-fedora36: plumed2.tgz
-	docker build -t plumed -f fedora36 .
+fedora37: plumed2.tgz
+	docker build -t plumed -f fedora37 .
 
 rocky8: plumed2.tgz
 	docker build -t plumed -f rocky8 .

docker/fedora36 → docker/fedora37

@@ -1,15 +1,18 @@
-FROM fedora:36
+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 \
                    python3 python3-devel python3-pip \
  && pip3 install numpy \
- && pip3 install cython numpy pandas mdtraj \
- && pip3 install MDAnalysis
+ && pip3 install cython numpy pandas \
+ && pip3 install MDAnalysis \
+ && pip3 install git+https://github.com/mdtraj/[email protected]
 
 RUN useradd -ms /bin/bash plumed
 USER plumed