![]() ![]() Psi4-path-advisor -help shows more options. Follow its instructions to createĪ conda environment that has a script psi4-path-advisor. installs/latest, select “source” and “nightly build” along Package psi4-dev is available to gather the dependenciesĪnd build tools needed to compiler P SI4 from source. P SI4 has a lot of dependencies, some of which are complicated How to use conda to get a Psi4 development environment ¶ Mctc-gcp - (Nov 2022 added by v1.7) preferred alternative to gcp Simple-dftd3 - (Nov 2022 added by v1.7) preferred alternative to dftd3 Simint - Īdditionally, there are runtime-loaded capabilities: See psi4/.github/workflows/docs.yml for full docs building procedure to followĬheMPS2 - Įcpint. See for advice on obtaining docs dependencies or Nbsphinx (for converting Jupyter notebooks) Perl (for some auto-documentation scripts) P SI4 Documentation (available pre-built at /psi4manual/master/index.html) Pytest-xdist (for installed testing many tests at once) The links for appropriate enabling arguments to cmake. Select which, if any, you want, and examine ![]() Sub-items below are the respective additionalĭependencies of the add-on. What are the add-on capabilities for Psi4 and what are their dependencies ¶Įach of the items below is an independent additional capability that canīe built with P SI4. Perl for testing (April 2022 dropped by v1.6) MPFR (Mar 2022 dropped by v1.6) no longer needed to compile against Libint2 Psutil (transitive dependency of QCEngine) Py-cpuinfo (provides import cpuinfo) (transitive dependency of QCEngine) SciPy (avoidable if necessary by following directions in runtime error message) Pydantic (transitive dependency of QCElemental) Pint (transitive dependency of QCElemental) Networkx (transitive dependency of QCElemental optional for QCElemental but required for P SI4) Msgpack-python for MessagePack (transitive dependency of QCElemental optional for QCElemental but required for P SI4) Optking - (runtime dependency, required at build-time)Īdditionally, there are runtime-only dependencies: Libint - (Libint2 as of Nov 2020 added by v1.4) The following are also required for P SI4, but if not detected, theīuild system will automatically download and build. System utilities: GNU make and GNU install or Ninja, POSIX threads (Pthreads) library Optimized BLAS and LAPACK libraries (preferably NOT one supplied by a standard That software for P SI4 and any notes and warnings pertaining to it. ![]() The links below give examples of how to configure Libint, and even C++ compilers on Linux and Mac) can be Practically everything (including Python, CMake, NumPy, BLAS/LAPACK, The core P SI4 build requires the software below. What are the tools and dependencies strictly required for building Psi4 ¶ How to run Psi4 as Python module after compilation How to run Psi4 as executable after compilation To run P SI4 after installation, you need to configure a few variables: This section outlines the main steps of configuring, compiling, and How to build and install Psi4, the compact version ¶ Options are not to your taste, use the links within coreĭependencies and add-on dependencies to plan a set of arguments to cmake tailored toĭetailed build. Should this happy scenario not come to pass, or if the default build Make or Ninja in the new build directory. B objdir without any further arguments, and it will invoke cmake,ĭetect some appropriate defaults, configure the build, create a buildĭirectory objdir, and complete, leaving you to only invoke So it’s very possible thatįrom top-level-psi4-dir source directory, you can call cmake -S. An abbreviated build guide can be foundĬMake does a good job scanning your computer to locate libraries, headerįiles, and executables needed for compilation. Planning: how to configure Psi4 and invoke CMake ¶ To see working builds for Linux, Mac, and Windows, see :src: Performance-tuned, and available for all common operating systems, For pre-built binaries again well-tested, For a specific, well-tested,Īnd performance-tuned build path, see /installs/latest Sysadmins) are expected to read this file as it is a broad guide to the ![]() This section fulfills the duty of every Linux project to have an INSTALLįile detailing how to build it from source. Neither install docsįor users nor compile docs for developers have been updated yet to The psi4 channel to the conda-forge channel. As of v1.8, primary binary distribution has moved from ![]()
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