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Peter Knowles pjknowles
pjknowles
/ keybase.md
Created
December 3, 2025 14:34
pjknowles
/ M06 exploration.ipynb
Created
June 16, 2023 11:53
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pjknowles
/ M06 exploration.ipynb
Created
June 16, 2023 09:24
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pjknowles
/ effect-of-fia-on-triples.ipynb
Last active
January 5, 2023 16:45
Effect of poor HF convergence on (T)
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pjknowles
/ install_molpro_conda.sh
Last active
October 27, 2022 16:51
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| # build Molpro using conda toolchain | |
| build_environment=molpro-build | |
| deploy_environment=molpro-build # change this to an existing environment in which you want molpro, if you like | |
| conda create -y -n ${build_environment} cxx-compiler c-compiler fortran-compiler libxml2 mpich mkl-devel eigen cmake git curl wget make | |
| conda activate ${deploy_environment} && deploy_prefix=${CONDA_PREFIX} || exit 1 | |
| conda activate ${build_environment} | |
| wget -O - https://github.com/GlobalArrays/ga/releases/download/v5.8.1/ga-5.8.1.tar.gz | tar xzf - | |
| cd ga-5.8.1 && ./configure --prefix=${CONDA_PREFIX} --with-blas=no --with-lapack=no --with-scalapack=no --disable-f77 --with-mpi-pr && make -j10 && make install && cd .. && rm -rf ga-5.8.1 | |
| git clone git@github.com:molpro/molpro |
pjknowles
/ install-molpro-macos-arm-full.sh
Last active
November 6, 2022 09:42
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| # build Molpro on MacOS, ARM architecture | |
| # MacOS 12.6 Monterey | |
| # prerequisite 1: command line developer tools, start with xcode-select --install | |
| # Note: Xcode 14.0 is incompatible with gcc, and cannot be used. See https://stackoverflow.com/questions/73714336/xcode-update-to-version-2395-ld-compile-problem-occurs-computedatomcount-m/73765819#73765819 | |
| # prerequisite 2: install homebrew, starting from https://brew.sh | |
| mpi='mpich' # or open-mpi, but known problems exist | |
| garuntime='mpi-pr' | |
| label="${mpi}-${garuntime}" |
pjknowles
/ install_molpro_macos_intel.sh
Last active
October 11, 2022 09:55
Install Molpro on Intel Mac
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| # build Molpro on MacOS, Intel architecture | |
| # MacOS 12.6 Monterey | |
| # prerequisite 1: command line developer tools, start with xcode-select --install | |
| # Note: Xcode 14.0 is incompatible with gcc, and cannot be used. See https://stackoverflow.com/questions/73714336/xcode-update-to-version-2395-ld-compile-problem-occurs-computedatomcount-m/73765819#73765819 | |
| # prerequisite 2: install homebrew, starting from https://brew.sh | |
| # prerequisite 3: Intel MKL from https://www.intel.com/content/www/us/en/developer/tools/oneapi/onemkl-download.html?operatingsystem=mac&distributions=webdownload&options=online | |
| brew install eigen gcc libxml2 python3 openmpi cmake coreutils | |
| git clone https://github.com/GlobalArrays/ga ga_mpipr && cd ga_mpipr && git checkout v5.8.1 && ./autogen.sh && ./configure --with-blas=no --with-lapack=no --with-scalapack=no --disable-f77 --with-mpi-pr && make -j10 && sudo make install && cd .. && rm -rf ga_mpipr | |
| git clone git@github.com:molpro/molpro |
pjknowles
/ install-molpro-macos-arm.sh
Last active
October 26, 2022 05:45
Install molpro on MacOS ARM
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| # build Molpro on MacOS, ARM architecture | |
| # MacOS 12.6 Monterey | |
| # prerequisite 1: command line developer tools, start with xcode-select --install | |
| # Note: Xcode 14.0 is incompatible with gcc, and cannot be used. See https://stackoverflow.com/questions/73714336/xcode-update-to-version-2395-ld-compile-problem-occurs-computedatomcount-m/73765819#73765819 | |
| # prerequisite 2: install homebrew, starting from https://brew.sh | |
| brew unlink open-mpi | |
| brew install doxygen eigen gcc lapack libxml2 python3 mpich cmake coreutils wget | |
| brew link mpich | |
| export CC=gcc-12 CXX=g++-12 |