IYZ: Update README.md making it more informative #57
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| on: [push, pull_request] | |
| jobs: | |
| linux-build: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Install basic deps | |
| run: | | |
| cd .. | |
| curl -o rustup-init https://static.rust-lang.org/rustup/dist/x86_64-unknown-linux-gnu/rustup-init | |
| chmod +x rustup-init | |
| ./rustup-init -y | |
| sudo apt-get update -qy | |
| sudo apt-get install libhdf5-dev libopenblas-dev gcc gfortran -qy | |
| #ls /usr/lib/x86_64-linux-gnu | |
| #ls -l deps/lib | |
| #ls -l deps/lib64 | |
| - name: Install libcint, libxc, rest_tensors, etc | |
| run: | | |
| cd .. | |
| pwd | |
| #curl -L "https://github.com/pyscf/pyscf-build-deps/blob/master/pyscf-2.1-deps.tar.gz?raw=true" | tar xzf - | |
| wget -O libcint-5.1.5.tar.gz https://github.com/sunqm/libcint/archive/refs/tags/v5.1.5.tar.gz | |
| tar -zxf libcint-5.1.5.tar.gz | |
| cd libcint-5.1.5 | |
| mkdir build && cd build | |
| cmake -DWITH_F12=1 -DWITH_RANGE_COULOMB=1 -DWITH_COULOMB_ERF=1 -DMIN_EXPCUTOFF=20 -DKEEP_GOING=1 -DCMAKE_INSTALL_PREFIX:PATH=/home/runner/work/rest/deps -DCMAKE_INSTALL_LIBDIR:PATH=lib .. | |
| make && make install | |
| cd ../.. | |
| wget https://gitlab.com/libxc/libxc/-/archive/5.2.0/libxc-5.2.0.tar.gz | |
| tar -zxf libxc-5.2.0.tar.gz | |
| cd libxc-5.2.0 | |
| mkdir build && cd build | |
| cmake -DCMAKE_BUILD_TYPE=RELEASE -DBUILD_SHARED_LIBS=1 -DCMAKE_INSTALL_PREFIX:PATH=/home/runner/work/rest/deps -DCMAKE_INSTALL_LIBDIR:PATH=lib .. | |
| make -j2 && make install | |
| cd ../.. | |
| git clone https://gitlab.com/jeanwsr/MOKIT -b for-rest | |
| cd MOKIT/src | |
| make rest2fch -f Makefile.gnu_openblas | |
| - name: Build | |
| run: | | |
| cd .. | |
| pwd | |
| curl -o Cargo.toml -L "https://github.com/igor-1982/rest_workspace/blob/master/Cargo.toml?raw=true" | |
| export REST_FORTRAN_COMPILER="gfortran" | |
| export REST_CINT_DIR=`pwd`/deps/lib | |
| export REST_EXT_DIR=`pwd`/deps/lib | |
| export REST_BLAS_DIR=/usr/lib | |
| export REST_HDF5_DIR=/usr/lib | |
| export REST_XC_DIR=`pwd`/deps/lib | |
| cp MOKIT/mokit/lib/librest2fch.so deps/lib | |
| git clone https://github.com/igor-1982/rest_tensors.git | |
| git clone https://github.com/igor-1982/rest_libcint.git | |
| RUSTFLAGS="-l xc -l rest2fch -L$REST_XC_DIR" cargo build |