Francesco's psi4/ambit/forte setup (Mac BigSur 11.6.1, Dec. 2021)

[fevangelista]

I have recently updated the OS on my Mac and decided that it would be a good idea to post a recipe to configure psi4/ambit/forte.

1. Conda-forge environment. Download Miniconda and install it via:

   sh Miniforge3-MacOSX-x86_64.sh

2. Create a forte environment. We create an environment with Python 3.9 and psi4/forte dependencies:

   conda create -n forte cmake nomkl numpy boost hdf5 yaml jupyterlab eigen mpfr pytest scikit-image python=3.9 pydantic pint pybind11

3. Install libint2. This is required by psi4 and will save a ton of compilation time:

   conda install -c psi4/label/dev libint2

4. Install pythreejs (optional). This is a 3D rendering library required to run fortecubeview:

   conda install -c conda-forge pythreejs
   conda install nodejs -c conda-forge --repodata-fn=repodata.json # this is here to download a fairly recent version of Node.js
   jupyter labextension install @jupyter-widgets/jupyterlab-manager 
   jupyter labextension install jupyter-threejs

5. Compile ambit. I keep all my source files in the directory /Users/fevange/src. Start by git cloning ambit

   src> git clone https://github.com/jturney/ambit.git

   In the folder src I store the following script (compile-ambit.sh) which can be called to compile ambit

   #! /bin/tcsh
   # Script to compile ambit on a mac
   
   # Modify the following parameters
   set srcdir = /Users/fevange/Source/ambit        # <- location of source
   set build_type = Release                                   # <- debug, release, or relwithdebinfo
   
   # define object and prefix dirs
   set prefix = /Users/fevange/Bin/ambit-$build_type
   
   # prepare to run cmake
   cd $srcdir
   rm -rf objdir
   rm -rf $prefix
   
   cmake -H. -Bobjdir \
   -DCMAKE_BUILD_TYPE=$build_type \
   -DCMAKE_INSTALL_PREFIX=$prefix \
   
   cd objdir
   make
   make install

6. Compile psi4. Start by git cloning psi4

   src> git clone https://github.com/psi4/psi4.git

   In the folder src I store the following script (compile-psi4.sh) which can be called to compile psi4

   #! /bin/tcsh
   # Script to compile psi4 on a mac
   
   # Modify the following four parameters
   set srcdir = $HOME/Source/psi4    # <- location of psi4 source
   set bindir = $HOME/Bin/psi4       # <- location of psi4 bin
   set psi4type = Debug              # <- debug, release, ...
   set anaconda = $HOME/miniforge3/envs/forte
   
   # define object and prefix dirs
   set objdir = $srcdir/objdir-$psi4type
   set prefix = $bindir-$psi4type
   
   # prepare to run cmake 
   rm -rf $objdir
   cd $srcdir
   
   cmake -H. -B$objdir \
   -DCMAKE_BUILD_TYPE=$psi4type \
   -DLibint2_DIR=$anaconda/share/cmake/Libint2 \
   -DCMAKE_INSTALL_PREFIX=$prefix \
   -DENABLE_PLUGIN_TESTING=OFF \
   -DENABLE_OPENMP=OFF \
   -DBUILD_SHARED_LIBS=ON
   
   cd $objdir
   make -j4

7. Compile forte. Start by git cloning forte

   src> git clone https://github.com/evangelistalab/forte.git

   In the folder src I store the following script (compile-forte.sh) which can be called to compile psi4

   #! /bin/tcsh
   # Script to compile forte
   
   # Modify the following parameters
   set ambit_dir = /Users/fevange/Bin/ambit-Release/share/cmake/ambit/
   set srcdir = /Users/fevange/Source/forte        # <- location of source
   set build_type = RelWithDebInfo                 # <-  
   
   # prepare to run cmake
   cd $srcdir
   
   set cmake_psi4 = `psi4 --plugin-compile`
   
   $cmake_psi4 \
   -Dambit_DIR=$ambit_dir \
   -DCMAKE_BUILD_TYPE=$build_type \
   -DENABLE_ForteTests=TRUE
   
   make -j4

[chrinide]

Will it be available in Anaconda PSI4 Packages?

[fevangelista]

@chrinide: making a conda package is on our todo list.

[abidart]

Just sharing in case it could be helpful to someone else:

Step 2 was not working for me because it seems pint is not in the default miniconda channels. I was able to complete step 2 it after adding conda-forge as a channel.

conda create -n forte -c conda-forge cmake nomkl numpy boost hdf5 yaml jupyterlab eigen mpfr pytest scikit-image python=3.9 pydantic pint pybind11