-
Notifications
You must be signed in to change notification settings - Fork 19
194 lines (166 loc) · 5.78 KB
/
build.yml
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
name: CI
on: [push, pull_request]
env:
CI: "ON"
HOMEBREW_NO_ANALYTICS: "ON"
HOMEBREW_NO_AUTO_UPDATE: "ON"
HOMEBREW_NO_BOTTLE_SOURCE_FALLBACK: "ON"
HOMEBREW_NO_GITHUB_API: "ON"
HOMEBREW_NO_INSTALL_CLEANUP: "ON"
BUILD_DIR: _build
INSTALL_DIR: _install
jobs:
gcc-build:
runs-on: ${{ matrix.os }}
strategy:
fail-fast: false
matrix:
os: [ubuntu-latest, macos-latest]
config: [Debug]
version: [11]
steps:
- name: Checkout code
uses: actions/checkout@v3
- name: Set up python
uses: actions/setup-python@v4
with:
python-version: '3.x'
# Note: xcode version 14.0 (default on macos-latest @ 2022-11-23) fails to link gfortran compiled
# code. Therefore, 14.1 is selected below (which seems to be installed.)
- name: Install GCC (OSX)
if: ${{ contains(matrix.os, 'macos') }}
run: |
brew install gcc@${{ matrix.version }} openblas
ln -s /usr/local/bin/gfortran-${{ matrix.version }} /usr/local/bin/gfortran
ln -s /usr/local/bin/gcc-${{ matrix.version }} /usr/local/bin/gcc
ln -s /usr/local/bin/g++-${{ matrix.version }} /usr/local/bin/g++
echo "PKG_CONFIG_PATH=/usr/local/opt/openblas/lib/pkgconfig" >> $GITHUB_ENV
xcversion select 14.1
- name: Install GCC (Linux)
if: ${{ contains(matrix.os, 'ubuntu') }}
run: |
sudo add-apt-repository ppa:ubuntu-toolchain-r/test
sudo apt-get update
sudo apt-get install -y gcc-${{ matrix.version}} gfortran-${{ matrix.version }}
sudo update-alternatives \
--install /usr/bin/gcc gcc /usr/bin/gcc-${{ matrix.version }} 100 \
--slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${{ matrix.version }} \
--slave /usr/bin/gcov gcov /usr/bin/gcov-${{ matrix.version }}
- name: Set Compiler (Linux)
if: contains(matrix.os, 'ubuntu')
run: |
echo "FC=gfortran" >> $GITHUB_ENV
echo "CC=gcc" >> $GITHUB_ENV
- name: Set Compiler (OSX)
if: contains(matrix.os, 'macos')
run: |
echo "FC=gfortran-${{ matrix.version }}" >> $GITHUB_ENV
echo "CC=gcc-${{ matrix.version }}" >> $GITHUB_ENV
- name: Compile and Install libXC
run: |
git clone https://gitlab.com/libxc/libxc.git
cd libxc/
git checkout 6.1.0
FC=gfortran CC=gcc cmake -H. -B ${BUILD_DIR} -DENABLE_FORTRAN=True -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR}
cd ${BUILD_DIR}
make -j
make install
cd ../../
- name: Set libXC search path
if: contains(matrix.os, 'ubuntu') || contains(matrix.os, 'macos')
run: |
echo "CMAKE_PREFIX_PATH=./libxc/${BUILD_DIR}/${INSTALL_DIR}/" >> $GITHUB_ENV
- name: Install requirements (pip)
run: |
pip3 install --upgrade pip
pip3 install wheel
pip3 install cmake fypp numpy scipy
- name: Configure build
run: |
cmake -B ${BUILD_DIR} -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} -DCMAKE_BUILD_TYPE=Debug .
- name: Build project
run: cmake --build ${BUILD_DIR}
- name: Run regression tests
run: |
pushd ${BUILD_DIR}
ctest -j 2 --output-on-failure
popd
- name: Install project
run: |
cmake --install ${BUILD_DIR}
intel-build:
runs-on: ${{ matrix.os }}
strategy:
fail-fast: false
matrix:
os: [ubuntu-latest]
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
CMAKE_OPTIONS: >-
-DCMAKE_BUILD_TYPE=RelWithDebInfo
steps:
- name: Checkout code
uses: actions/checkout@v3
- name: Setup Python
uses: actions/setup-python@v4
with:
python-version: 3.x
- 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 update
sudo apt-get install ${APT_PACKAGES}
source /opt/intel/oneapi/setvars.sh
printenv >> $GITHUB_ENV
- name: Compile and install libXC
if: contains(matrix.os, 'ubuntu')
run: |
git clone https://gitlab.com/libxc/libxc.git
cd libxc/
git checkout 6.1.0
cmake -H. -B ${BUILD_DIR} -DENABLE_FORTRAN=True -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR}
cd ${BUILD_DIR}
make -j
make install
cd ../../
- name: Set libXC search path
if: contains(matrix.os, 'ubuntu')
run: |
echo "CMAKE_PREFIX_PATH=./libxc/${BUILD_DIR}/${INSTALL_DIR}/" >> $GITHUB_ENV
- name: Install requirements (pip)
run: |
pip3 install --upgrade pip
pip3 install wheel
pip3 install cmake fypp numpy scipy
- name: Set extra CMake flags (Linux)
run: |
echo "CMAKE_OPTIONS=${CMAKE_OPTIONS}" >> $GITHUB_ENV
- name: Configure build
run: |
cmake -B ${BUILD_DIR} -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} .
- name: Build project
run: cmake --build ${BUILD_DIR}
- name: Run regression tests
run: |
pushd ${BUILD_DIR}
ctest -j 2 --output-on-failure
popd
- name: Install project
run: |
cmake --install ${BUILD_DIR}