Conda Binary Distribution

Warning

As of v1.2rc1, new (conda build 3; updated compilers) conda packages are available for Linux but not Mac). Psi4conda installers are not ready for either platform.

PSI4 is available as a pre-compiled binary for Mac and Linux (and Windows, through the Ubuntu shell) and native Windows architectures through Anaconda (formerly Continuum Analytics, the company that produces Anaconda Python (a full-fledged scientific python environment with package manager conda) and, more particularly, Miniconda (a lightweight Python distribution with same package manager conda). Some nice features for us:

• cross-platform

• no root, administrator, or sudo access required

• built with high-performance math libraries

• lightweight software stack (<100 MB w/o PSI4; ~1 GB including PSI4, numpy, and MKL)

• updated nightly so new features accessible

• standardizes python distribution so no need to find/install libpython packages

• add-ons (plugins, extra features requiring Fortran compiler, etc.) can be made available as conda packages

• develop PSI4 through plugins without a pre-existing development environment, see Creating a New Plugin Using a Conda Pre-compiled Binary.

The PSI4 binary repository is at Anaconda (formerly Binstar).

For commands to get a default installation, go to How to install a Psi4 binary with the Psi4conda installer, command-line or the psicode downloads page . Users proficient with conda may prefer to consult What do the conda packages psi4 & psi4-dev and the installer psi4conda contain. For more flexibility and a detailed explanation, go to Detailed Installation of Miniconda and Detailed Installation of .

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

Download one of the nine installers (Linux/Mac/Windows; Py38/39/310). bash it. Follow the prompts and do make the adjustments to PATH and PSI_SCRATCH that it suggests at the end. Test with psi4 --test (green and yellow good; red bad). Done. Explicit commands at How to install a Psi4 binary with the Psi4conda installer, command-line.

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

Sequence of commands to get you to a working PSI4 on Linux, Mac, Windows (Ubuntu shell for Windows accepts Linux installers), or native Windows. Installs Miniconda+Psi4+AddOns into $HOME/psi4conda and the PSI4 executable into the main conda environment at $HOME/psi4conda/bin/psi4.

# Linux or WSL (Windows Subsystem for Linux)
# py38|py39|py310 for alternate python versions
>>> curl "http://vergil.chemistry.gatech.edu/psicode-download/Psi4conda-1.4rc1-py38-Linux-x86_64.sh" -o Psi4conda-latest-py38-Linux-x86_64.sh --keepalive-time 2
>>> bash Psi4conda-latest-py38-Linux-x86_64.sh -b -p $HOME/psi4conda  # agrees to license terms
>>> (bash) echo $'. $HOME/psi4conda/etc/profile.d/conda.sh\nconda activate' >> ~/.bashrc
>>> (tcsh) echo "source $HOME/psi4conda/etc/profile.d/conda.csh\nconda activate" >> ~/.tcshrc
# log out, log back in so conda and psi4 in path
>>> psi4 --test

# Mac
# py38|py39|py310 for alternate python versions
>>> curl -O "http://vergil.chemistry.gatech.edu/download/Psi4conda-latest-py35-MacOSX-x86_64.sh" --keepalive-time 2
>>> curl "http://vergil.chemistry.gatech.edu/psicode-download/Psi4conda-1.4rc1-py38-MacOSX-x86_64.sh" -o Psi4conda-latest-py38-MacOSX-x86_64.sh --keepalive-time 2
>>> bash Psi4conda-latest-py38-MacOSX-x86_64.sh -b -p $HOME/psi4conda  # agrees to license terms
>>> (bash) echo $'. $HOME/psi4conda/etc/profile.d/conda.sh\nconda activate' >> ~/.bash_profile
>>> (tcsh) echo "source $HOME/psi4conda/etc/profile.d/conda.csh\nconda activate" >> ~/.tcshrc
# log out, log back in so conda and psi4 in path
>>> psi4 --test

# Windows
# py38 only python version
# download via button at https://psicode.netlify.app/installs/latest with "Windows", "Installer", and "Stable Release" selected
>>> # install via GUI by double-clicking downloaded `.exe` file analogous to https://conda.io/projects/conda/en/latest/user-guide/install/windows.html
>>> # -OR- install via following line
>>>  start /wait "" Psi4conda-1.4rc1-py38-Windows-x86_64.exe /InstallationType=JustMe /RegisterPython=0 /S /D=%UserProfile%\psi4conda
>>>  psi4 --test

That last command tested that psi4 is in your path, and it’s finding all the libraries it needs. It works because PSI_SCRATCH defaults to /tmp. Now you need only specify a permanent scratch directory (see Scratch Files) by replacing the placeholder in the following:

>>> echo "export PSI_SCRATCH=/path/to/existing/writable/local-not-network/directory/for/scratch/files" >> ~/.bashrc
# log out, log back in so variable takes effect

All done!

Configuration for this set-up is summarized at How to run Psi4 as executable or Python module from conda installation.

Note

PSI4 installs a Python distribution alongside, so you should choose an installer based on the Python version you want, irrespective of any Python version you have.

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

Conda command to install the latest nightly build of PSI4 + compiled add-ons + runtime add-ons into an existing Anaconda or Miniconda distribution.

# Linux or Mac or Windows
# substitute x.x by 3.6|3.7|3.8|3.9 for alternate python versions
# remove `-c psi4/label/dev` to get stable releases instead of nightly builds
>>> conda create -n p4env python=x.x psi4 -c psi4/label/dev

Activate environment and make the adjustments to PATH and PSI_SCRATCH that it suggests at the end. Test with psi4 --test. Configuration for this set-up is summarized at How to run Psi4 as executable or Python module from conda installation.

Details:

• It is advised to place PSI4 into a conda environment where its libraries can’t interfere with other programs rather than the main Anaconda or Miniconda environment. Hence the creation of the environment above, but the environment name (p4env above) can be substituted.

• The psi4-rt package can be added to the package list to get the QC runtime add-ons; could say any combination of v2rdm_casscf snsmp2 resp etc. instead of psi4-rt. As of PSI4 v1.7, the psi4-rt package is being slowly retired due to more optional dependencies being on conda-forge. Similar collections of dependencies can be obtained from environment spec files like psi4/devtools/conda-envs .

• Grab a Miniconda through one of the below, selecting OS.

  >>> curl -O "https://repo.anaconda.com/miniconda/Miniconda3-py39_4.9.2-Linux-x86_64.sh"
  >>> curl -O "https://repo.anaconda.com/miniconda/Miniconda3-py39_4.9.2-MacOSX-x86_64.sh"
  >>> curl -O "https://repo.anaconda.com/miniconda/Miniconda3-py39_4.9.2-Windows-x86_64.exe"
  

How to update a Psi4 binary

A. Conda command to update an existing PSI4 conda installation to the newest stable release (roughly annually). It’s often a better idea to create a new environment rather than updating the old one.

>>> # Linux/MacOS
>>> conda update psi4 -c psi4
>>> # Windows
>>> conda update psi4 -c psi4 -c conda-forge

# if psi4 channel in defaults (true for Psi4conda installers)
>>> conda update psi4

B. Conda command to update an existing PSI4 conda installation to the latest development head (roughly nightly).

>>> # Linux/MacOS
>>> conda update psi4 -c psi4/label/dev
>>> # Windows
>>> conda update psi4 -c psi4/label/dev -c conda-forge

C. Conda command to install a very specific package, including version, build string, and subchannel. The final -c psi4 represents any additional channels or subchannels needed to locate all dependencies.

>>> conda install psi4=1.2a1.dev249+623ad64=py36_sse41_0 -c psi4/label/subchannel -c psi4

How to use conda to compile Psi4 faster and easier

# Linux # c. v1.2rc1  ###or Mac or Windows
# substitute x.x by 3.5|3.6|3.7 for alternate python versions
>>> conda create -n p4dev python=x.x psi4-dev -c psi4/label/dev -c psi4
>>> conda activate p4dev

>>> cd {top-level-psi4-dir}
>>> psi4-path-advisor --help
usage: psi4-path-advisor [-h] [--psi4-compile] [--disable-addons]
                         [--disable-mkl] [--intel | --intel-multiarch | --gcc]

Build and Run path advisor for Psi4

optional arguments:
  -h, --help         show this help message and exit
  --psi4-compile     (Command Default) Generates a minimal CMake command for building Psi4 against
                         this psi4-dev conda metapackage.
                     >>> git clone https://github.com/psi4/psi4.git
                     >>> cd {top-level-psi4-dir}
                     >>> conda create -n p4dev python={3.6} psi4-dev [-c psi4/label/dev] -c psi4
                     >>> conda activate p4dev
                     >>> psi4-path-advisor
                     # execute or adapt `cmake` commands above; DepsCache handles python & addons;
                     #   DepsMKLCache handles math; further psi4-path-advisor options handle compilers.
                     >>> cd objdir && make -j`getconf _NPROCESSORS_ONLN`
                     >>> make install
  --disable-addons   Disengage building against the psi4-dev-provided _optional_ link-time Add-Ons like CheMPS2.
  --disable-mkl      Disengage building against the psi4-dev-provided MKL libraries (`libmkl_rt`).
  --intel            Engage self-provided icc/icpc/ifort compilers backed by conda's psi4-dev-provided gcc/g++.
  --intel-multiarch  Engage self-provided icc/icpc/ifort compilers backed by conda's psi4-dev-provided gcc/g++ PLUS compile for multiple architectures (useful for cluster deployments).
  --gcc              Engage conda's psi4-dev-provided gcc/g++/gfortran compilers.

# execute or adapt `cmake` commands above; DepsCache handles python & addons;
#   DepsMKLCache handles math; further psi4-path-advisor options handle compilers.
>>> `psi4-path-advisor [your args]` -Dany_addl_cmake_vals=ON
>>> cd objdir && make -j`getconf _NPROCESSORS_ONLN`
>>> make install

Same for Linux/Mac/WSL. Substitute desired python version: 3.6, 3.7, 3.8, 3.9. Fine to choose your own env name. Include -c psi4/label/dev to get dependencies to build current master, as opposed to latest release. Activate environment, conda activate p4dev. Go to where you’ve cloned psi4. Execute psi4-path-advisor. It gives you a basic cmake command covering python, sphinx, link-time qc addons, and run-time qc addons. There’s a help menu -h that gives more info. There’s other options that will also pre-configure compilers. For example, at GaTech psi4-path-advisor --intel works. On Macs with XCode, psi4-path-advisor --clang works. Just read the help. For users who want a minimal build, there’s a --disable-addons, but it is generally not encouraged. It gives you a fully functional cmake command, but those are just setting up CMake cache — like the plugins you can always add your own CMake variables to the command.

For run-time, you may also wish to install the optional runtime add-ons (e.g., adcc)

>>> conda install psi4-rt

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

psi4 - has full-featured psi4 itself and necessarily all the link-time qc addons (e.g., chemps2). It has python, pytest, numpy, and a few more python modules for specialized functions. Of gcc-ness, it has minimal, run-time libraries (e.g., libgcc-ng) not compilers. It doesn’t have the run-time qc addons psi4-rt (e.g., snsmp2) or build tools (e.g., g++, sphinx, cmake).

psi4-dev - does not have psi4 itself or the run-time addons psi4-rt or numpy (though fine to install them alongside). Does have all the link-time addons. Does have cmake and sphinx (and python). Of gcc-ness, has full packages, that is, compilers as well as runtime packages.

Psi4conda installer - has full-featured psi4 itself, all link-time qc addons, all run-time qc addons, and minimal gcc runtime libraries. Developers should additionally install psi4-dev for build tools.

The How to install a Psi4 binary with the Psi4conda installer, command-line uses a conda constructor to package up Miniconda, the PSI4 conda package, the PSI4 add-on conda packages, dependencies thereof (possibly from particular channels), and the psi4 channel as a default. This is very convenient for novice users and robust against differing channel settings in ~/.condarc. But proficient conda users may prefer to treat psi4 as a normal conda package and not have another large Miniconda installation (including the hefty MKL) lying around just for PSI4. Installing just the psi4 package itself will get you PSI4, whatever add-ons require linking in to PSI4 (e.g., CheMPS2 and PCMSolver), and the correct versions of packages. However, just the psi4 package won’t get you add-ons that don’t need linking (e.g., adcc and v2rdm_casscf).

Quick Installation

Sequence of commands to get you to a working PSI4. Installs Miniconda into $HOME/miniconda and the PSI4 executable into the main conda environment at $HOME/miniconda/bin/psi4.

# Linux or Mac, Py2 or Py3 for main environment (immaterial to Py for Psi4): select between four lines
# Windows: in Ubuntu shell, select either Linux line
>>> curl -o Miniconda-latest.sh "https://repo.continuum.io/miniconda/Miniconda2-latest-Linux-x86_64.sh"
>>> curl -o Miniconda-latest.sh "https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh"
>>> curl -o Miniconda-latest.sh "https://repo.continuum.io/miniconda/Miniconda2-latest-MacOSX-x86_64.sh"
>>> curl -o Miniconda-latest.sh "https://repo.continuum.io/miniconda/Miniconda3-latest-MacOSX-x86_64.sh"

>>> bash
>>> bash Miniconda-latest.sh -b -p $HOME/miniconda  # agrees to conda's license terms
>>> echo "export PATH=$HOME/miniconda/bin:\$PATH" >> ~/.bashrc  # Mac: use ~/.bash_profile
# log out, log back in so conda in path
>>> conda update --yes --all
>>> conda config --add channels http://conda.anaconda.org/psi4
>>> conda install --yes psi4
>>> psi4 "$(dirname $(which psi4))"/../share/psi4/samples/sapt1/test.in  # test installation. works b/c PSI_SCRATCH defaults to /tmp

That last command tested that psi4 is in your path, and it’s finding all the libraries it needs. Now you need only specify a scratch directory (see Scratch Files) by replacing the placeholder in the following:

>>> echo "export PSI_SCRATCH=/path/to/existing/writable/local-not-network/directory/for/scratch/files" >> ~/.bashrc
# log out, log back in so variable takes effect

All done!

Note

Above commands use bash for installation and set up your environment for bash at runtime. To use csh at runtime, follow the on-screen directions at the end of the installation or consult step 7 below.

Detailed Installation of Miniconda

https://docs.conda.io/en/latest/miniconda.html

Detailed Installation of PSI4

5. Subscribe to PSI4. Subscribe to our channel at https://anaconda.org/psi4 that contains the PSI4 package and several dependency packages. Make sure this shows up in your ~/.condarc file.

>>> conda config --add channels http://conda.anaconda.org/psi4
# check
>>> cat ~/.condarc
channels:
  - http://conda.anaconda.org/psi4
  - defaults

6. Install PSI4. You can install into the main conda environment so that whenever commands conda or (Ana/Miniconda’s) python are available, then psi4 is available, too.

>>> conda install psi4
# check
>>> which psi4
/path/to/miniconda/bin/psi4

Or, you can install into a conda environment that places PSI4 and its dependencies (including python) into a sandbox unaffected by any other software installed in Ana/Miniconda. This is recommended for developers to avoid interference between multiple versions (including github/conda versions) or to test python versions, etc.. In practical terms, installing into a conda environment means you can turn PSI4‘s availability on/off by switching conda environments without turning on/off the whole Ana/Miniconda installation. Below, PSI4 is installed into an environment called p4env. Then the environment is activated, removing the main Ana/Miniconda bin and adding envs/p4env/bin to PATH. The conda activate command (conda >=4.4; December 2017) works in all shells, but if you’re using old source activate that only works for bash; adjust as needed for csh/tcsh.

>>> conda create -n p4env psi4
>>> conda activate p4env
# check
>>> which psi4
/path/to/miniconda/envs/p4env/bin/psi4

7. Configure environment. Preceding steps have placed conda and psi4 in your PATH, either permanently through rc-files or temporarily in this terminal session. You can keep or undo these changes. For general psi4 use, you must enable the psi4 executable to be found through any of:

1. prepending to PATH in shell, ~/.bashrc, ~/.tcshrc, or PBS cmd file

2. activating the conda environment (p4env above) in shell, ~/.bashrc, or PBS cmd file

3. supplying full path to executable (shell or PBS cmd file)

Similarly, the scratch directory (see Scratch Files) must be specified through:

1. defining PSI_SCRATCH in shell, ~/.bashrc, ~/.tcshrc, or PBS cmd file

Useful Commands

• 1. Initially install PSI4 stable release

# equivalent
>>> conda install psi4 -c psi4
>>> conda install psi4 --channel psi4

• 2. Initially install PSI4 stable release with non-current python

>>> conda install psi4 python=3.8 -c psi4

• 3. Update to latest PSI4 stable release

>>> conda update psi4 -c psi4

• 4. Initially install stable release into a conda environment “p4env” instead of “root”. This creates a sandbox with PSI4 and python (loaded as dependency).

>>> conda create -y -n p4env psi4 -c psi4
>>> conda activate p4env

• 5. Install a particular PSI4 version

>>> conda install psi4=1.4 -c psi4

• 6. Uninstall PSI4 from current environment

>>> conda remove psi4

• 7. Initially install PSI4 nightly build

# equivalent
>>> conda install psi4 -c psi4/label/dev
>>> conda install psi4 --channel psi4/label/dev

• 8. Initially install PSI4 nightly build with non-current python

>>> conda install psi4 python=3.8 -c psi4/label/dev

• 1. Update to latest PSI4 nightly build

>>> conda update psi4 -c psi4/label/dev

• 10. Initially install nightly build into a conda environment “p4env” instead of “root”. This creates a sandbox with PSI4 and python (loaded as dependency).

>>> conda create -y -n p4env psi4 -c psi4/label/dev
>>> conda activate p4env

• 11. Install a particular PSI4 version

>>> conda install psi4=1.4 -c psi4/label/dev