Fix gfnff printout for oniom and add $ignore topo (#783) #1237

Workflow file for this run

.github/workflows/fortran-build.yml at a623800

	name: CI
	on: [push, pull_request]

	env:
	BUILD_DIR: _build

	jobs:
	gcc-meson-build:
	runs-on: ${{ matrix.os }}
	strategy:
	fail-fast: false
	matrix:
	os: [macos-latest, ubuntu-latest]
	fc: [gfortran-11]
	cc: [gcc-11]
	include:
	- os: ubuntu-latest
	fc: gfortran-9
	cc: gcc-9
	- os: ubuntu-latest
	fc: gfortran-10
	cc: gcc-10

	steps:
	- name: Checkout code
	uses: actions/checkout@v2

	- name: Setup Python
	uses: actions/setup-python@v1
	with:
	python-version: 3.x

	- name: Install OpenBLAS (OSX)
	if: ${{ contains(matrix.os, 'macos') }}
	run: \|
	brew install openblas
	echo "PKG_CONFIG_PATH=/usr/local/opt/openblas/lib/pkgconfig" >> $GITHUB_ENV

	- name: Install meson
	run: pip3 install meson==0.62.0 ninja cmake

	- name: Configure build
	run: >-
	meson setup ${{ env.BUILD_DIR }}
	--buildtype=debug
	--warnlevel=0
	-Db_coverage=true
	${{ env.MESON_ARGS }}
	env:
	FC: ${{ matrix.fc }}
	CC: ${{ matrix.cc }}
	MESON_ARGS: ${{ contains(matrix.os, 'macos') && '-Dlapack=openblas' \|\| '-Dlapack=netlib' }}

	- name: Build project
	run: meson compile -C ${{ env.BUILD_DIR }}

	- name: Run unit tests
	run: meson test -C ${{ env.BUILD_DIR }} --print-errorlogs --no-rebuild -t 120 --suite xtb
	env:
	OMP_NUM_THREADS: 2,1

	- name: Upload coverage report
	run: bash <(curl -s https://codecov.io/bash)

	gcc-cmake-build:
	runs-on: ${{ matrix.os }}
	strategy:
	fail-fast: false
	matrix:
	os: [ubuntu-latest]
	fc: [gfortran-10]
	cc: [gcc-10]

	steps:
	- name: Checkout code
	uses: actions/checkout@v2

	- name: Setup Python
	uses: actions/setup-python@v1
	with:
	python-version: 3.x

	- name: Install CMake
	run: pip3 install ninja cmake

	- name: Configure build
	run: cmake -B ${{ env.BUILD_DIR }} -G Ninja
	env:
	FC: ${{ matrix.fc }}
	CC: ${{ matrix.cc }}

	- name: Build project
	run: cmake --build ${{ env.BUILD_DIR }}

	- name: Run unit tests
	run: ctest --parallel --output-on-failure -R 'xtb/*'
	working-directory: ${{ env.BUILD_DIR }}
	env:
	OMP_NUM_THREADS: 2,1

	# Test native MinGW Windows build
	mingw-meson-build:
	runs-on: windows-latest
	strategy:
	fail-fast: false
	matrix:
	include: [
	{ msystem: MINGW64, arch: x86_64 },
	# { msystem: MINGW32, arch: i686 }
	]
	defaults:
	run:
	shell: msys2 {0}
	steps:
	- name: Checkout code
	uses: actions/checkout@v2

	- name: Setup MSYS2 toolchain
	uses: msys2/setup-msys2@v2
	with:
	msystem: ${{ matrix.msystem }}
	update: false
	install: >-
	git
	mingw-w64-${{ matrix.arch }}-gcc-fortran
	mingw-w64-${{ matrix.arch }}-openblas
	mingw-w64-${{ matrix.arch }}-lapack
	mingw-w64-${{ matrix.arch }}-python
	mingw-w64-${{ matrix.arch }}-python-pip
	mingw-w64-${{ matrix.arch }}-meson
	mingw-w64-${{ matrix.arch }}-ninja

	- name: Configure build
	run: meson setup ${{ env.BUILD_DIR }} -Dlapack=netlib --warnlevel=0
	env:
	FC: gfortran
	CC: gcc

	- name: Build project
	run: meson compile -C ${{ env.BUILD_DIR }}

	- name: Run unit tests
	run: meson test -C ${{ env.BUILD_DIR }} --print-errorlogs --no-rebuild -t 120 --suite xtb
	env:
	OMP_NUM_THREADS: 1

	intel-meson-build:
	runs-on: ${{ matrix.os }}
	strategy:
	fail-fast: false
	matrix:
	os: [ubuntu-20.04]
	fc: [ifort]
	cc: [icc]
	env:
	FC: ${{ matrix.fc }}
	CC: ${{ matrix.cc }}
	APT_PACKAGES: >-
	intel-oneapi-compiler-fortran
	intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic
	intel-oneapi-mkl
	intel-oneapi-mkl-devel
	asciidoctor

	steps:
	- name: Checkout code
	uses: actions/checkout@v2

	- name: Setup Python
	uses: actions/setup-python@v1
	with:
	python-version: 3.x

	- run: pip3 install meson ninja --user

	- name: Add Intel repository
	if: contains(matrix.os, 'ubuntu')
	run: \|
	wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
	sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
	rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
	echo "deb https://apt.repos.intel.com/oneapi all main" \| sudo tee /etc/apt/sources.list.d/oneAPI.list
	sudo apt-get update

	- name: Install Intel oneAPI compiler
	if: contains(matrix.os, 'ubuntu')
	run: \|
	sudo apt-get install ${APT_PACKAGES}
	source /opt/intel/oneapi/setvars.sh
	printenv >> $GITHUB_ENV

	- name: Configure meson build
	run: >-
	meson setup ${{ env.BUILD_DIR }}
	--prefix=/ --libdir=lib
	-Dfortran_link_args="-lifcoremt -static"
	-Ddefault_library=static
	-Dlapack=mkl

	- name: Build project
	run: ninja -C ${{ env.BUILD_DIR }}

	- name: Run unit tests
	run: >-
	meson test -C ${{ env.BUILD_DIR }}
	--print-errorlogs
	--num-processes 1
	--no-rebuild
	--suite xtb
	-t 120
	env:
	OMP_NUM_THREADS: 2,1

	- name: Install package
	run: \|
	meson install -C ${{ env.BUILD_DIR }} --no-rebuild
	tar cJvf xtb-bleed.tar.xz xtb-bleed
	env:
	DESTDIR: ${{ env.PWD }}/xtb-bleed

	- name: Upload binary
	if: github.event_name == 'push'
	uses: actions/upload-artifact@v2
	with:
	name: xtb-bleed.tar.xz
	path: xtb-bleed.tar.xz

	# Inspired from https://github.com/endless-sky/endless-sky
	continuous-delivery:
	if: github.event_name == 'push'
	runs-on: ubuntu-latest
	needs:
	- intel-meson-build

	env:
	GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
	RELEASE_TAG: bleed
	OUTPUT_INTEL: xtb-bleed.tar.xz

	steps:
	- uses: actions/checkout@v2

	- name: Install github-release
	run: \|
	go install github.com/github-release/github-release@latest
	echo "GOPATH=$(go env GOPATH)" >> $GITHUB_ENV
	echo "$(go env GOPATH)/bin" >> $GITHUB_PATH

	- name: Set environment variables
	run: \|
	echo "GITHUB_USER=$( echo ${{ github.repository }} \| cut -d/ -f1 )" >> $GITHUB_ENV
	echo "GITHUB_REPO=$( echo ${{ github.repository }} \| cut -d/ -f2 )" >> $GITHUB_ENV

	- name: Move/Create continuous tag
	run: \|
	git tag --force ${{ env.RELEASE_TAG }} ${{ github.sha }}
	git push --tags --force

	- name: Get Time
	run: echo "TIME=$(date -u '+%Y/%m/%d, %H:%M')" >> $GITHUB_ENV

	- name: Check continuous release status
	run: \|
	if ! github-release info -t ${{ env.RELEASE_TAG }} > /dev/null 2>&1; then
	echo "RELEASE_COMMAND=release" >> $GITHUB_ENV
	else
	echo "RELEASE_COMMAND=edit" >> $GITHUB_ENV
	fi

	- name: Setup continuous release
	run: >-
	github-release ${{ env.RELEASE_COMMAND }}
	--tag ${{ env.RELEASE_TAG }}
	--name "Bleeding edge version"
	--description "$DESCRIPTION"
	--pre-release
	env:
	DESCRIPTION: \|
	Created on ${{ env.TIME }} UTC by @${{ github.actor }} with commit ${{ github.sha }}.
	This is an automated distribution of the latest `xtb` version. This version is only minimally tested and may be unstable or even crash. Use with caution!
	https://github.com/${{ github.repository }}/actions/runs/${{ github.run_id }}

	- name: Download Artifacts
	uses: actions/download-artifact@v2
	with:
	path: ${{ github.workspace }} # This will download all files

	- name: Create SHA256 checksum
	run: \|
	cd ${{ env.OUTPUT_INTEL }}
	sha256sum ${{ env.OUTPUT_INTEL }} > sha256.txt

	- name: Add ${{ env.OUTPUT_INTEL }} to release tag
	run: >-
	github-release upload
	--tag ${{ env.RELEASE_TAG }}
	--replace
	--name ${{ env.OUTPUT_INTEL }}
	--file ${{ env.OUTPUT_INTEL }}/${{ env.OUTPUT_INTEL }}

	- name: Add SHA256 checksums to release tag
	run: >-
	github-release upload
	--tag ${{ env.RELEASE_TAG }}
	--replace
	--name sha256.txt
	--file ${{ env.OUTPUT_INTEL }}/sha256.txt

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Fix gfnff printout for oniom and add $ignore topo (#783) #1237

Workflow file

Fix gfnff printout for oniom and add $ignore topo (#783) #1237

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Run details

Workflow file for this run