Obtaining PSI4

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

A better decision tree is available at psicode.org/installs/latest, though the below remains valid.

Take a quiz to find the best version of the codebase for your needs, be it binary, tarball, or version-controlled repository. Or, select outright among:

  1. Binary Installer
  2. Conda Binary Package
  3. Clone from GitHub Repository
  4. Fork from GitHub Repository (only path to develop PSI4)
  5. Tarball from GitHub Repository
  6. faq:psi3sourceforge

Find-the-code Quiz

A better decision tree is available at psicode.org/installs/latest, though the below remains valid.

  • I just want to run the code. I may tweak the Python, but I’m not developing anything to contribute back to the code base.
    • Provided I still get good, threaded BLAS/LAPACK, OpenMP parallelism, and optimization for a variety of processor architectures (except Mac, which is least common denominator), I’m willing to forgo architecture tuning wizardry to avoid compiling it myself.
      • I’m on Linux or Mac or Windows with Ubuntu Bash Shell.
    • I want to compile it myself to eke out best performance on my computer. I accept responsibility for navigating compiler, threading, and BLAS/LAPACK compatibility
      • I’m willing to have minimal dealings with git (e.g., commands git clone and git pull) in return for easy access in future to new features and bug fixes. — Goto Clone-from-GitHub
      • I don’t want to deal with this newfangled git, just give me a tarball of the source code — Goto Tarball-from-GitHub
  • I want to run and develop in PSI4.
    • In keeping with the open-source philosophy, I don’t mind my code being as public as Psi4 itself during the development process. — Goto Fork-from-GitHub
    • I want to develop using PSI4 infrastructure and libraries, not on them; I think a plugin might do.
  • I really like parentheses and/or DBOC, so I want Psi3. — Goto Psi3-from-SourceForge

Binary Installer

  • Get Initially

    Just go to http://www.psicode.org/downloads.html and follow the instructions there.

  • Build

    Not applicable as binary is pre-built.

  • Get Updates directions

    >>> conda update psi4
    
  • Contribute Back

    Not applicable as not under git control.

Conda Binary Package

  • Get Initially

    The pre-compiled conda packages at https://anaconda.org/psi4/psi4 can be installed into an existing Anaconda or Miniconda distribution according to directions. Locally, install into a conda environment as below.

    >>> conda create -n p4env psi4 -c psi4
    >>> conda activate p4env
    
  • Build

    Not applicable as binary is pre-built.

  • Get Updates directions

    >>> conda update psi4 -c psi4
    
  • Contribute Back

    Not applicable as not under git control.

Clone from GitHub Repository

  • Get Initially

    The PSI4 repository at https://github.com/psi4/psi4 works like every other GitHub repo. Locally, clone as below.

    # use https or ssh
    >>> git clone https://github.com/psi4/psi4.git
    >>> cd psi4
    # this is your {top-level-psi4-dir}
    
  • Build directions

  • Get Updates

    # on branch master
    >>> git pull origin master
    
  • Contribute Back

    Contributions cannot be made directly to the main repository. Fork instead.

    To convert clone to fork, go to https://github.com/psi4/psi4, and hit the Fork button to store a PSI4 repository in your GitHub account.

    >>> git remote rename origin upstream
    >>> git remote add origin https://github.com/johndoe/psi4.git
    

Fork from GitHub Repository

  • Get Initially

    Go to https://github.com/psi4/psi4, and hit the Fork button to store a PSI4 repository in your GitHub account. Locally, proceed to clone:

    # replace johndoe
    # use https or ssh
    >>> git clone https://github.com/johndoe/psi4.git
    >>> cd psi4
    # this is your {top-level-psi4-dir}
    

    Set up a connection between your forked repository and the parent repository.

    >>> git remote add upstream https://github.com/psi4/psi4.git
    
  • Build directions

  • Get Updates

    Locally, update your fork from the parent repository and store on GitHub at your fork.

    # on branch working_branch
    >>> git pull --rebase upstream master
    >>> git push origin working_branch
    

    Remember: Working in the master branch of a fork is considered bad practice.

  • Contribute Back

    PSI4 contributions process here and here. Consider preparing your contribution in a branch then issue a GitHub pull request.

Tarball from GitHub Repository

  • Get Initially

    Discouraged! From the PSI4 repository at https://github.com/psi4/psi4, hit the “Clone or download” then “Download ZIP” button. Locally, unpack as below.

    >>> unzip psi4-master.zip
    >>> cd psi4-master
    # this is your {top-level-psi4-dir}
    
  • Build directions

  • Get Updates

    Download new tarball and rebuild.

  • Contribute Back

    Not applicable as source not under git control.

What is the suggested GitHub workflow

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