on Mac)" # - LAPACK_TYPE "Target LAPACK distribution for math detection # (default: search order MKL>OPENBLAS>ESSL>ATLAS>ACML>SYSTEM_NATIVE on Linux MKL>Accelerate>. # > # - CMAKE_C_COMPILER "C compiler" # - CMAKE_C_FLAGS "Additional C flags" # - CMAKE_CXX_COMPILER "C++ compiler" # - CMAKE_CXX_FLAGS "Additional C++ flags" # - CMAKE_Fortran_COMPILER "Fortran compiler (required for some add-ons)" # - CMAKE_Fortran_FLAGS "Additional Fortran flags" # > # - PYTHON_EXECUTABLE "Python interpreter to use (e.g., /path/to/bin/python2.7)" # - PYTHON_LIBRARY "Python library that goes with the interpreter (e.g., /path/to/lib/python2.7.so)" # - PYTHON_INCLUDE_DIR "Path to the python include files (e.g., /path/to/include/python2.7)" # - SPHINX_ROOT "Root directory for Sphinx: 'bin/sphinx-build' (or similar) should be in this dir." # For any $/lib/libblas.so)" # - BLAS_TYPE "Target BLAS distribution for math detection # (default: search order MKL>OPENBLAS>ESSL>ATLAS>ACML>SYSTEM_NATIVE on Linux MKL>Accelerate>. # - Generating done # - Build files have been written to: /current/dir/objdir # > cd objdir & make -j`getconf _NPROCESSORS_ONLN` # > make install # > # - CMake (e.g., `conda install cmake`) # - C++ and C compilers (C++11 compliant) # - BLAS/LAPACK (also runtime e.g., `conda install mkl-devel`) # - Python (also runtime interpreter and headers e.g., `conda install python`) # - NumPy (also runtime avoidable at buildtime if gau2grid pre-built e.g., `conda install numpy`) # - deepdiff (runtime only e.g., `conda install deepdiff -c conda-forge`) # - networkx (runtime only e.g., `conda install networkx`) # These three "# Options #" sections contain useful CMake variables for build configuration. Bobjdir -DCMAKE_INSTALL_PREFIX=/path/to/install-psi4. # Options: Overview and Not Otherwise Mentioned # > # > ls # external/ COPYING psi4/ tests/. CheMPS2 - Īdditionally, there are runtime-only capabilities:.See for advice on obtaining docs dependencies.nbsphinx (for converting Jupyter notebooks).Perl (for some auto-documentation scripts). P SI4 Documentation (available pre-built at ).Perl (for some coupled-cluster CTest tests).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. pybind11 - Īdditionally, there are runtime-only dependencies:.The following are also required for P SI4, but if not detected, theīuild system will automatically download and build. System utilities: GNU make, GNU install, POSIX threads (Pthreads) library.mpmath (only needed if you build gau2grid to angular momentum >16).NumPy (needed at runtime and buildtime).Python interpreter and headers (2.7, 3.5, or 3.6).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) 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 ¶
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