CP2K 编译安装

sudo apt-get update
sudo apt-get install -y wget unzip git build-essential g++ gfortran curl python3 pkg-config zlib1g-dev file
git config --global http.https://github.com.proxy http://100.68.166.13:312823
wget https://github.com/cp2k/cp2k/releases/download/v2026.1/cp2k-2026.1.tar.bz2
tar -xjf cp2k-2026.1.tar.bz2
cd cp2k-2026.1/tools/toolchain
./install_cp2k_toolchain.sh --with-openmpi=install
cmake -S . -B build -DCP2K_USE_EVERYTHING=ON -DCP2K_USE_DLAF=OFF -DCP2K_USE_PEXSI=OFF -DCP2K_USE_MCTC_LIB=OFF \
  -DCP2K_USE_DFTD4=OFF \
  -DCP2K_USE_TBLITE=OFF \
  -DCP2K_USE_DEEPMD=OFF \
  -DCP2K_USE_LIBSMEAGOL=OFF \
  -DCP2K_USE_PLUMED=OFF \
  -DCP2K_USE_LIBTORCH=OFF \
  -DCP2K_USE_MIMIC=OFF \
  -DCP2K_USE_TREXIO=OFF \
  -DCP2K_USE_GREENX=OFF \
  -DCP2K_USE_ACE=OFF
cmake --build build -j 30