Initial debianization

.github/actions/build_ubuntu_package/Dockerfile

@@ -0,0 +1,7 @@
+FROM ubuntu:focal
+
+ENV DEBIAN_FRONTEND noninteractive
+run apt update
+run apt install -y dpkg-dev build-essential
+
+COPY entrypoint.sh /entrypoint.sh

.github/actions/build_ubuntu_package/action.yml

@@ -0,0 +1,11 @@
+name: 'Ubuntu Package'
+outputs:
+  package_file:
+    description: Name of package file generated
+description: 'Build Ubuntu package'
+runs:
+  using: "docker"
+  image: "Dockerfile"
+  entrypoint: "/entrypoint.sh"
+
+

.github/actions/build_ubuntu_package/entrypoint.sh

@@ -0,0 +1,8 @@
+#!/bin/bash
+set -e -x -v
+apt build-dep -y . &&
+dpkg-buildpackage -uc -us &&
+cp ../*.deb /github/workspace &&
+package_file=`ls /github/workspace/*.deb` 
+echo "::set-output name=package_file::${package_file}" 
+

.github/actions/test_ubuntu_package/Dockerfile

@@ -0,0 +1,6 @@
+FROM ubuntu:focal
+
+ENV DEBIAN_FRONTEND noninteractive
+run apt update
+
+COPY entrypoint.sh /entrypoint.sh

.github/actions/test_ubuntu_package/action.yml

@@ -0,0 +1,13 @@
+name: 'Test Ubuntu Package'
+description: 'Test Ubuntu package'
+inputs:
+  package_file:
+    description: Name of package file to install and test
+    required: true    
+runs:
+  using: "docker"
+  image: "Dockerfile"
+  entrypoint: "/entrypoint.sh"
+  args:
+    - ${{ inputs.package_file }}
+

.github/actions/test_ubuntu_package/entrypoint.sh

@@ -0,0 +1,5 @@
+#!/bin/bash
+
+apt install -y $1
+python3 -c 'import espressomd; system=espressomd.System(box_l=[1,1,1])'
+

.github/workflows/push_pull.yml → .github/workflows/mac_test.yml

@@ -50,3 +50,4 @@ jobs:
           token: ${{ secrets.GITHUB_TOKEN }}
           title: Scheduled CI job has failed
           body: ${{ env.job_link }}
+

.github/workflows/packaging.yml

@@ -0,0 +1,23 @@
+name: Build packages
+
+on:
+  push:
+  pull_request:
+  schedule:
+    - cron: '0 3 * * *'
+
+jobs:
+  ubuntupackage:
+    runs-on: ubuntu-latest
+    steps:
+      - name: Checkout
+        uses: actions/checkout@main
+      - name: Build package
+        id: build
+        uses: ./.github/actions/build_ubuntu_package
+      - name: Test package
+        uses: ./.github/actions/test_ubuntu_package
+        with:
+          package_file: ${{steps.build.outputs.package_file }}
+
+

debian/changelog

@@ -0,0 +1,5 @@
+espresso (4.1.5~rc1) unstable; urgency=medium
+
+  * Initial release
+
+ -- Evangelos Ribeiro Tzaras <[email protected]>  Sun, 28 Mar 2021 17:15:36 +0200

debian/control

@@ -0,0 +1,60 @@
+Source: espresso
+Section: science
+Priority: optional
+Maintainer: Espresso Maintainers <[email protected]>
+Build-Depends:
+ cmake,
+ cython3,
+ debhelper-compat (=12),
+ fftw3-dev,
+ libblas-dev,
+ libboost-dev,
+ libboost-filesystem-dev, 
+ libboost-mpi-dev,
+ libboost-serialization-dev,
+ libboost-test-dev, 
+ libfftw3-dev,
+ libgsl-dev,
+ libhdf5-dev,
+ libhdf5-openmpi-dev,
+ libhdf5-openmpi-dev,
+ liblapack-dev,
+ python3-dev,
+ libpython3-dev,
+ openmpi-common,
+ python3,
+ python3-h5py,
+ python3-numpy,
+ python3-scipy
+Rules-Requires-Root: no
+Standards-Version: 4.5.0
+Vcs-Browser: https://github.com/espressomd/espresso
+Vcs-Git: https://github.com/espressomd/espresso.git
+Homepage: https://espressomd.org
+
+Package: espresso
+Architecture: any
+Depends:
+ python3,
+ python3-h5py,
+ python3-numpy,
+ python3-opengl,
+ python3-scipy,
+ python3-vtk7,
+ libboost-filesystem1.71.0,
+ libboost-mpi1.71.0,
+ libboost-serialization1.71.0,
+ libfftw3-3,
+ libgsl23,
+ libhdf5-openmpi-103,
+ libopenblas0-pthread,  
+ openmpi-bin,
+ libopenmpi3,
+ libstdc++6,
+ ${misc:Depends},
+Description: Molecular dynamics simulation package
+ ESPResSo is a highly versatile software package for performing
+ and analyzing scientific Molecular Dynamics many-particle
+ simulations of coarse-grained atomistic or bead-spring models
+ as they are used in soft matter research in physics, chemistry
+ and molecular biology.

debian/copyright

@@ -0,0 +1,29 @@
+Format: https://www.debian.org/doc/packaging-manuals/copyright-format/1.0/
+Upstream-Name: espresso
+Upstream-Contact: Espresso mailing list <[email protected]>
+Source: https://github.com/espressomd/espresso.git
+License: GPL-3
+
+Files: *
+Copyright: 2010-2021 The ESPResSo project
+           2002-2010 Max-Planck-Institute for Polymer Research, Theory Group
+License: GPL-3
+
+
+License: GPL-3+
+ This program is free software; you can redistribute it and/or modify it under
+ the terms of the GNU General Public License as published by the Free Software
+ Foundation; either version 3 of the License, or (at your option) any later
+ version.
+ .
+ This program is distributed in the hope that it will be useful, but WITHOUT
+ ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
+ FOR A PARTICULAR PURPOSE.  See the GNU General Public License for more
+ details.
+ .
+ You should have received a copy of the GNU General Public License along with
+ this package; if not, write to the Free Software Foundation, Inc., 51 Franklin
+ St, Fifth Floor, Boston, MA  02110-1301 USA
+ .
+ On Debian systems, the full text of the GNU General Public License version 3
+ can be found in the file `/usr/share/common-licenses/GPL-3'.

debian/gbp.conf

@@ -0,0 +1,10 @@
+[DEFAULT]
+debian-branch = python
+debian-tag = v%(version)s
+debian-tag-msg = %(pkg)s v%(version)s
+
+[tag]
+sign-tags = true
+
+[dch]
+multimaint-merge = true

debian/rules

@@ -0,0 +1,10 @@
+#!/usr/bin/make -f
+
+export DEB_BUILD_MAINT_OPTIONS= hardening=+all
+
+%:
+	dh $@
+
+
+override_dh_auto_test:
+	true

debian/source/format

@@ -0,0 +1 @@
+3.0 (native)

debian/watch

@@ -0,0 +1,3 @@
+version=4
+opts=filenamemangle=s/.+\/v?(\d\S+)\.tar\.gz/espresso-$1\.tar\.gz/ \
+  https://github.com/espressomd/espresso/tags .*/v?(\d\S+)\.tar\.gz