Pre commit plus new images

.cmake-format

@@ -0,0 +1,22 @@
+# ------------------------------------------------
+# Options affecting comment reflow and formatting.
+# ------------------------------------------------
+with section("markup"):
+  # If comment markup is enabled, don't reflow the first comment block in each
+  # listfile. Use this to preserve formatting of your copyright/license
+  # statements.
+  first_comment_is_literal = True
+
+# -----------------------------
+# Options affecting formatting.
+# -----------------------------
+with section("format"):
+  # If an argument group contains more than this many sub-groups (parg or kwarg
+  # groups) then force it to a vertical layout.
+  max_subgroups_hwrap = 12
+  # If a positional argument group contains more than this many arguments, then
+  # force it to a vertical layout.
+  max_pargs_hwrap = 12
+  # If a candidate layout is wrapped horizontally but it exceeds this many
+  # lines, then reject the layout.
+  max_lines_hwrap = 6

.gitlab-ci.yml

@@ -1,7 +1,6 @@
-image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/ubuntu-python3:18.04
+image: docker.pkg.github.com/espressomd/docker/ubuntu-18.04:a1192b35590a1a474c55fe1e9a1e6c25758454ea
 
 stages:
-  - permission
   - prepare
   - build
   - additional_checks
@@ -31,16 +30,6 @@ variables:
   CCACHE_MAXSIZE: 100G
   with_ccache: "true"
 
-check_permission:
-  <<: *notification_job_definition
-  stage: permission
-  only:
-    - /.*external.*/
-  when: manual
-  allow_failure: false
-  script:
-    - exit 0
-
 status_pending:
   <<: *notification_job_definition
   stage: prepare
@@ -49,7 +38,7 @@ status_pending:
 style:
   <<: *global_job_definition
   stage: prepare
-  image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/clang-python3:6.0
+  image: docker.pkg.github.com/espressomd/docker/clang:a1192b35590a1a474c55fe1e9a1e6c25758454ea
   dependencies: []
   before_script:
     - git submodule deinit .
@@ -69,7 +58,7 @@ style:
 style_doxygen:
   <<: *global_job_definition
   stage: prepare
-  image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/ubuntu-python3:cuda-10.1
+  image: docker.pkg.github.com/espressomd/docker/ubuntu-cuda-10.1:a1192b35590a1a474c55fe1e9a1e6c25758454ea
   dependencies: []
   script:
     - mkdir build
@@ -118,7 +107,7 @@ no_rotation:
 debian:10:
   <<: *global_job_definition
   stage: build
-  image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/debian-python3:10
+  image: docker.pkg.github.com/espressomd/docker/debian:a1192b35590a1a474c55fe1e9a1e6c25758454ea
   script:
     - export with_cuda=false
     - export myconfig=maxset make_check_python=false
@@ -130,7 +119,7 @@ debian:10:
 opensuse:15.1:
   <<: *global_job_definition
   stage: build
-  image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/$CI_JOB_NAME
+  image: docker.pkg.github.com/espressomd/docker/opensuse:a1192b35590a1a474c55fe1e9a1e6c25758454ea
   script:
     - export with_cuda=false myconfig=maxset make_check_python=false
     - bash maintainer/CI/build_cmake.sh
@@ -141,7 +130,7 @@ opensuse:15.1:
 centos:7:
   <<: *global_job_definition
   stage: build
-  image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/centos-python3:7
+  image: docker.pkg.github.com/espressomd/docker/centos:a1192b35590a1a474c55fe1e9a1e6c25758454ea
   script:
     - export with_cuda=false myconfig=maxset make_check_python=true
     - bash maintainer/CI/build_cmake.sh
@@ -152,24 +141,20 @@ centos:7:
 fedora:
   <<: *global_job_definition
   stage: build
-  image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/centos-python3:next
+  image: docker.pkg.github.com/espressomd/docker/fedora:a1192b35590a1a474c55fe1e9a1e6c25758454ea
   script:
     - export with_cuda=false myconfig=maxset make_check_python=false
     - bash maintainer/CI/build_cmake.sh
   tags:
     - docker
     - linux
 
-#ubuntu:1604 not needed: used in ubuntu-python3:cuda-9.0
-#ubuntu:1804 not needed: default used in non-CUDA builds
-#ubuntu:1904 not needed: base image for builds on different architectures
-
 ### Builds with CUDA
 
 cuda10-maxset:
   <<: *global_job_definition
   stage: build
-  image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/ubuntu-python3:cuda-10.1
+  image: docker.pkg.github.com/espressomd/docker/ubuntu-cuda-10.1:a1192b35590a1a474c55fe1e9a1e6c25758454ea
   script:
     - export myconfig=maxset with_coverage=false test_timeout=900 srcdir=${CI_PROJECT_DIR}
     - export cmake_params="-DIPYTHON_EXECUTABLE=$(which jupyter)"
@@ -186,7 +171,7 @@ cuda10-maxset:
 cuda9-maxset:
   <<: *global_job_definition
   stage: build
-  image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/ubuntu-python3:cuda-9.0
+  image: docker.pkg.github.com/espressomd/docker/ubuntu-cuda-9.0:a1192b35590a1a474c55fe1e9a1e6c25758454ea
   script:
     - export myconfig=maxset with_coverage=true test_timeout=900 srcdir=${CI_PROJECT_DIR}
     - sed -i 's/ or "DISPLAY" in os.environ/ or True/' src/python/espressomd/visualization.pyx
@@ -204,7 +189,7 @@ cuda9-maxset:
 tutorials-samples-maxset:
   <<: *global_job_definition
   stage: build
-  image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/ubuntu-python3:cuda-10.1
+  image: docker.pkg.github.com/espressomd/docker/ubuntu-cuda-10.1:a1192b35590a1a474c55fe1e9a1e6c25758454ea
   script:
     - export myconfig=maxset with_coverage=false make_check_unit_tests=false make_check_python=false
     - export make_check_tutorials=true make_check_samples=true make_check_benchmarks=false test_timeout=1200
@@ -217,7 +202,7 @@ tutorials-samples-maxset:
 tutorials-samples-default:
   <<: *global_job_definition
   stage: build
-  image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/ubuntu-python3:cuda-10.1
+  image: docker.pkg.github.com/espressomd/docker/ubuntu-cuda-10.1:a1192b35590a1a474c55fe1e9a1e6c25758454ea
   script:
     - export myconfig=default with_coverage=false make_check_unit_tests=false make_check_python=false
     - export make_check_tutorials=true make_check_samples=true make_check_benchmarks=false test_timeout=1200
@@ -232,7 +217,7 @@ tutorials-samples-default:
 tutorials-samples-empty:
   <<: *global_job_definition
   stage: build
-  image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/ubuntu-python3:cuda-10.1
+  image: docker.pkg.github.com/espressomd/docker/ubuntu-cuda-10.1:a1192b35590a1a474c55fe1e9a1e6c25758454ea
   script:
     - export myconfig=empty with_coverage=false make_check_unit_tests=false make_check_python=false
     - export make_check_tutorials=true make_check_samples=true make_check_benchmarks=false test_timeout=1200 with_scafacos=false
@@ -247,7 +232,7 @@ tutorials-samples-empty:
 tutorials-samples-no-gpu:
   <<: *global_job_definition
   stage: build
-  image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/ubuntu-python3:cuda-10.1
+  image: docker.pkg.github.com/espressomd/docker/ubuntu-cuda-10.1:a1192b35590a1a474c55fe1e9a1e6c25758454ea
   script:
     - export myconfig=maxset with_coverage=false make_check_unit_tests=false make_check_python=false
     - export make_check_tutorials=true make_check_samples=true make_check_benchmarks=false test_timeout=1200 hide_gpu=true
@@ -261,7 +246,7 @@ tutorials-samples-no-gpu:
 installation:
   <<: *global_job_definition
   stage: build
-  image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/ubuntu-python3:cuda-10.1
+  image: docker.pkg.github.com/espressomd/docker/ubuntu-cuda-10.1:a1192b35590a1a474c55fe1e9a1e6c25758454ea
   script:
     - export myconfig=maxset with_coverage=false make_check_unit_tests=false make_check_python=false
     - export srcdir=${CI_PROJECT_DIR} test_timeout=1800
@@ -292,7 +277,7 @@ installation:
 empty:
   <<: *global_job_definition
   stage: build
-  image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/clang-python3:6.0
+  image: docker.pkg.github.com/espressomd/docker/clang:a1192b35590a1a474c55fe1e9a1e6c25758454ea
   script:
     - export myconfig=empty with_static_analysis=true
     - bash maintainer/CI/build_cmake.sh
@@ -324,39 +309,6 @@ rocm-maxset:
   tags:
     - amdgpu
 
-### Builds on different architectures
-
-.arch_template: &arch_definition
-  <<: *global_job_definition
-  stage: build
-  image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/$CI_JOB_NAME
-  script:
-    - export with_cuda=false test_timeout=900 check_skip_long=true
-    - export OMPI_MCA_btl_vader_single_copy_mechanism=none
-    - export myconfig=maxset
-    - bash maintainer/CI/build_cmake.sh
-  timeout: 6h
-  tags:
-    - docker
-    - linux
-  when: manual
-
-ubuntu:arm64:
-  <<: *arch_definition
-
-ubuntu:armhf:
-  <<: *arch_definition
-
-ubuntu:i386:
-  <<: *arch_definition
-  timeout: 1h
-  only:
-    - branches
-    - tags
-
-ubuntu:ppc64le:
-  <<: *arch_definition
-
 ### Builds with OS X
 
 osx:

.pre-commit-config.yaml

@@ -0,0 +1,37 @@
+fail_fast: false
+exclude: 'libs'
+repos:
+-   repo: local
+    hooks:
+    -   id: clang-format
+        name: clang-format
+        entry: sh maintainer/format/clang-format.sh
+        language: system
+        always_run: false
+        files: '.*\.(cpp|hpp|cu|cuh)'
+        args: ["-i", "-style=file"]
+
+    -   id: autopep8
+        name: autopep8
+        entry: sh maintainer/format/autopep8.sh
+        language: system
+        always_run: false
+        files: '.*\.(py|pyx|pxd)'
+        exclude: '\.pylintrc|.*.\.py\.in'
+        args: ["--ignore=E266,W291,W293", "--in-place", "--aggressive"]
+
+    -   id: cmake-format
+        name: cmake-format
+        entry: sh maintainer/format/cmake-format.sh
+        language: system
+        always_run: false
+        files: 'CMakeLists.txt'
+        args: ["-i"]
+
+    -   id: ex-flags
+        name: executable flags
+        entry: sh maintainer/format/ex_flag.sh
+        language: system
+        always_run: false
+        exclude: '.*\.(sh|py|sh\.in|cmakein)|.git'
+        types: [file, executable]