disable-mkl Disengage building against the psi4-dev-provided MKL libraries (`libmkl_rt`). > 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. > conda create -n p4dev python=x.x psi4-dev -c psi4/label/dev -c psi4 > conda activate p4dev > cd psi4-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. v1.2rc1 #or Mac or Windows # substitute x.x by 3.5 | 3.6 | 3.7 for alternate python versions Grab a Miniconda through one of the below, selecting OS. Of dependencies can be obtained from environment spec files like psi4/devtools/conda-envs. instead of psi4-rt.Īs of P SI4 v1.7, the psi4-rt package is being slowly retiredĭue to more optional dependencies being on conda-forge. QC runtime add-ons could say any combination of v2rdm_casscf snsmp2 resp etc. The psi4-rt package can be added to the package list to get the Hence the creation of the environmentĪbove, but the environment name ( p4env above) can be It is advised to place P SI4 into a condaĮnvironment where its libraries can’t interfere with other programsĪnaconda or Miniconda environment. How to run Psi4 as executable or Python module from conda installation. Configuration for this set-up is summarized at > conda create -n p4env python =x.x psi4 -c psi4/label/devĪctivate environment and make the adjustments to PATH and # 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 The P SI4 executable into the main conda environment at Installs Miniconda+Psi4+AddOns into $HOME/psi4conda and Mac, Windows (Ubuntu shell for Windows accepts Linux installers), or native Windows. Sequence of commands to get you to a working P SI4 on Linux, How to install a Psi4 binary with the Psi4conda installer, command-line ¶ Explicit commands at How to install a Psi4 binary with the Psi4conda installer, command-line. With psi4 -test (green and yellow good red bad). PATH and PSI_SCRATCH that it suggests at the end. Follow the prompts and do make the adjustments to How to install a Psi4 binary with the Psi4conda installer, download site ¶ĭownload one of the nine installers (Linux/Mac/Windows P圓8/39/310).īash it. Users proficient with conda may prefer to consult What do the conda packages psi4 & psi4-dev and the installer psi4conda contain.įor more flexibility and a detailed explanation, go toĭetailed Installation of Miniconda and Detailed Installation of. The P SI4 binary repository is at Anaconda (formerly Binstar).įor commands to get a default installation, go to How to install a Psi4 binary with the Psi4conda installer, command-line Standardizes python distribution so no need to find/install libpython packagesĪdd-ons (plugins, extra features requiring Fortran compiler, etc.) can be made available as conda packagesĭevelop P SI4 through plugins without a pre-existing development environment, see Creating a New Plugin Using a Conda Pre-compiled Binary. Updated nightly so new features accessible Lightweight software stack (<100 MB w/o P SI4 ~1 GB including P SI4, numpy, and MKL) No root, administrator, or sudo access requiredīuilt with high-performance math libraries Through Anaconda (formerly Continuum Analytics, the company that producesįull-fledged scientific python environment with package manager conda) and, more particularly, Miniconda (a lightweight Pythonĭistribution with same package manager conda). Windows, through the Ubuntu shell) and native Windows architectures P SI4 is available as a pre-compiled binary for Mac and Linux (and Psi4conda installers are not ready for either platform. As of v1.2rc1, new (conda build 3 updated compilers)Ĭonda packages are available for Linux but not Mac).
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