Build & Run FAQ


As of v1.8, primary binary distribution has moved from the psi4 channel to the conda-forge channel. Neither install docs for users nor compile docs for developers have been updated yet to reflect new patterns. Please consult psicode downloads page for the latest guides.

Obtaining and Updating PSI4

  1. How to obtain Psi4: start with find-the-code quiz, end in {top-level-psi4-dir}

  2. Find-the-code Quiz

  3. Binary Installer

  4. Clone from GitHub Repository

  5. Fork from GitHub Repository

  6. Tarball from GitHub Repository

  7. How to update and rebuild Psi4

Configuring and Installing PSI4 via Binary

  1. How to install a Psi4 binary with the Psi4conda installer, download site

  2. How to install a Psi4 binary with the Psi4conda installer, command-line

  3. How to install a Psi4 binary into an Ana/Miniconda distribution

  4. How to update a Psi4 binary

  5. How to use conda to compile Psi4 faster and easier

  6. What do the conda packages psi4 & psi4-dev and the installer psi4conda contain

  7. How to get high angular momentum integrals from conda

Configuring, Building, and Installing PSI4 via Source

  1. Planning: how to configure Psi4 and invoke CMake

  2. How to build and install Psi4, the compact version

  3. How to build, test, and install Psi4, in detail

  4. How to see what build configuration options are available

  5. How to choose the compilation directory, {objdir}

  6. How to install elsewhere than /usr/local/psi4

  7. How to use conda to get a Psi4 development environment

  8. How to configure code to use high angular momentum basis sets

  9. How to see the actual compiling commands (or errors) with cmake

  10. How to save configuration settings for a future compilation

  11. How to configure a Psi4 build on Cray

Non-QC Dependencies

  1. What are the tools and dependencies strictly required for building Psi4

  2. How to configure Python for building Psi4

  3. How to handle “runtime library may be hidden” when building with Anaconda Python

  4. How to configure BLAS/LAPACK for building Psi4

  5. How to configure C++ and C compilers for building Psi4

  6. What C and C++ compilers and versions are approved

  7. How to satisfy the GCC >= 4.9 requirement on Linux without updating the OS

  8. How to obtain C and C++ compilers for Mac without Fink, MacPorts, or Homebrew

  9. How to configure Fortran compilers for building Psi4

  10. What Fortran compilers are approved

  11. How to obtain a Fortran compiler for Mac without Fink, MacPorts, or Homebrew

QC Dependencies and Extensions

  1. What are the add-on capabilities for Psi4 and what are their dependencies

  2. How to use a local Add-On repository in the Psi4 build

  3. How to configure CheMPS2 for building Psi4

  4. How to fix “plugin needed to handle lto object” when building CheMPS2

  5. How to configure dkh for building Psi4

  6. How to configure libefp for building Psi4

  7. How to configure gdma for building Psi4

  8. How to configure Libint for building Psi4

  9. How to configure PCMSolver for building Psi4


  1. How to see CTest testing errors

  2. How to run a subset of tests

  3. How to run a minute’s worth of tests

  4. How to test a Psi4 installation

Runtime Setup

  1. How to run Psi4 as executable after compilation

  2. How to run Psi4 as Python module after compilation

  3. How to run Psi4 as executable or Python module from conda installation

  4. How to run Psi4 as executable after compilation using driver from source

  5. How to set up the scratch directory

  6. Why not to set PSIDATADIR

  7. How to configure paths for PsiAPI

  8. How to solve ModuleNotFoundError: No module named 'psi4'

Running PSI4

  1. What command line options does Psi4 have

  2. What environment variables affect Psi4

  3. What Python is Psi4 running

  4. What Psi4 version is running

  5. How to use Psi4 within a PBS queue

  6. How do I retain specific Psi4 scratch files

  7. How to use logging in Psi4

  8. How to find the Psi4 module from the executable and vice versa

Runtime Errors and Debugging

  1. How to use gdb and lldb with Psi4

  2. How to compile for debugging

  3. How to fix “undefined symbol: _Py_FalseStruct”

Managing Code

  1. What is the directory layout of the installed or staged Psi4

  2. What is the suggested GitHub workflow

  3. How to highlight git merge conflicts in vi


  1. How to refer to Psi4

  2. How to get a Psi4 logo file