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CMAKE INSTALL CHMOD DOWNLOAD
Is set to ON, an internal build of Libint2 will download a Psi4//external/upstream/libint2/CMakeLists.txt for a fullerĭiscussion of AM capabilities. That conventional energies can use at least MAX_AM_ERI zeta. Has definition changed a little from Libint1. The build process for Libint2 takes longer thanįor Libint1, so it’s recommended to use the conda packages.
CMAKE INSTALL CHMOD HOW TO
> git clone & cd psi4 > conda create -n p4dev psi4-dev python=3.8 -c psi4/label/dev > conda activate p4dev > `psi4-path-advisor -gcc` > cd objdir & make -j`getconf _NPROCESSORS_ONLN` How to configure code to use high angular momentum basis sets ¶Īrbitrary order angular momentum (AM), but compiling that is Or your own Intel compilers backed by conda’s GNU compilers (on Linux).
CMAKE INSTALL CHMOD MAC
There are aįew extra options to psi4-path-advisor to set up using conda’s GNUĬompilers (on Linux), conda’s Clang compilers (on Mac less reliably), Remember to activate thisĬonda environment during P SI4 running or development. Without arguments gives a cmake command that supplies paths to dependencyĬonda packages to CMake’s cache. Psi4-path-advisor -help shows more options. Follow its instructions to createĪ conda environment that has a script psi4-path-advisor.
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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 ¶ Simint - Īdditionally, there are runtime-loaded capabilities: See for advice on obtaining docs dependenciesĬheMPS2. 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 in parallel) Perl (for some coupled-cluster CTest tests) The links for appropriate enabling arguments to cmake. Select which, if any, you want, and examine
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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. Pydantic (transitive dependency of QCElemental)
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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) QCEngine - (March 2019 added by v1.4)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
CMAKE INSTALL CHMOD SOFTWARE
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 ¶ 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.