Did the cmake cmd show error or only the make cmd once you were in <objdir>?
Go ahead and post the configuration printout from your cmake cmd.
Is python3-gau2grid a fedora or other non-conda package? It’s odd to have both that and an internal gg build.
Have you considered using the conda psi4-dev package (select “source” Install v1.4+ | Installs for directions)? It’s a streamlined way to get all the deps and will save hours building integrals (the libint2 Fedora or others package won’t work with Psi4). Psi4 uses mainstream build tools and conventions, so it’s perfectly possible to build it piecemeal w/o conda, but depending on your build experience and intended psi4 use, that’s probably not the first recommendation.
cmake did not show error, as per I understand.
Sharing the output
prasanta@mslab1:~/Software/psi4$ cmake -S. -Bobjdir
-- Setting option BUILD_SHARED_LIBS: OFF
-- Setting option ENABLE_OPENMP: ON
-- Setting option ENABLE_AUTO_BLAS: ON
-- Setting option ENABLE_AUTO_LAPACK: ON
-- Setting option ENABLE_PLUGIN_TESTING: OFF
-- Setting option ENABLE_CYTHONIZE: OFF
-- Setting option ENABLE_XHOST: ON
-- Performing Test CMAKE_C_FLAGS [-march=native] - Success, Appending
-- Performing Test CMAKE_CXX_FLAGS [-march=native] - Success, Appending
-- Setting option ENABLE_CODE_COVERAGE: OFF
-- Setting option ENABLE_BOUNDS_CHECK: OFF
-- Setting option ENABLE_ASAN: OFF
-- Setting option ENABLE_TSAN: OFF
-- Setting option ENABLE_UBSAN: OFF
-- Setting option ENABLE_MSAN: OFF
-- Setting option MAX_AM_ERI: 5
-- Setting option CMAKE_BUILD_TYPE: Release
-- Setting option FC_SYMBOL: 2
-- Setting option BUILD_FPIC: ON
-- Setting option CMAKE_INSTALL_LIBDIR: lib
-- Setting option PYMOD_INSTALL_LIBDIR: /
-- Setting option ENABLE_GENERIC: OFF
-- Setting option CMAKE_INSTALL_MESSAGE: LAZY
-- Setting option psi4_CXX_STANDARD: 14
-- Setting option SIMINT_VECTOR: avx
-- Setting option SPHINX_THEME: sphinx_psi_theme
-- Setting option SPHINXMAN_STRICT: OFF
-- Setting option BUILD_Libint2_GENERATOR: OFF
-- Psi4 install: /usr/local/psi4
-- Found Python 3.8: /usr/bin/python3.8 (found version 3.8.10)
-- Psi4 staging: /home/prasanta/Software/psi4/objdir/stage
-- Detecting MathOpenMP -- ?OpenMP=ON, ?MKL=, LANG=CXX, C/CXX/Fortran=GNU/GNU/
-- Found OpenMP_CXX: -fopenmp
-- Found OpenMP: TRUE found components: CXX
-- Found LAPACK: /usr/lib/x86_64-linux-gnu/liblapack.so;...
CMake Warning at external/common/lapack/CMakeLists.txt:50 (message):
MKL is the only BLAS/LAPACK distribution thoroughly tested with Psi4.
Several others are mostly fine, with problems cropping up in particular
modules or when running in threaded mode. When using a non-MKL
distribution, please run the test suite in full and also run particular
tests in threaded mode, if you plan to run Psi4 threaded. MKL is freely
available through conda; see instructions to compile against conda MKL
through the 'source' option on the download website page.
-- Performing Test HAS_FLTO
-- Performing Test HAS_FLTO - Success
-- Found pybind11: /home/prasanta/Software/psi4/objdir/stage/include (found version 2.7.0)
-- Suitable gau2grid could not be located, Building gau2grid instead.
-- Could NOT find Libint2 (missing: Libint2_DIR)
-- Suitable Libint2 could not be located, Building Libint2 5-4-3-6-5-4 instead.
-- Suitable qcelemental could not be located, Building qcelemental instead.
-- Suitable qcengine could not be located, Building qcengine instead.
-- Found Libxc: /home/prasanta/Software/psi4/objdir/stage/lib/libxc.a (found version 5.1.5)
-- Suitable BrianQC could not be located, please contact info@brianqc.com to obtain BrianQC
-- No Doxygen, no docs.
-- No theme, no docs (try: conda install sphinx-psi-theme cloud_sptheme sphinx-automodapi sphinx-autodoc-typehints graphviz python-graphviz -c conda-forge -c psi4)
-- Adding test cases: Psi4
-- Configuring done
-- Generating done
-- Build files have been written to: /home/prasanta/Software/psi4/objdir
How to check for that?
I am trying to build from source because I will install the package in a workstation that do not have internet connection, but locally connected to a UBUNTU mirror.
So, getting all the packages from conda environment may not be possible without internet. I am also not frequent with conda. Furthermore, building from a source is also a challenge for me.
I am trying to build from source because I will install the package in a workstation that do not have internet connection, but locally connected to a UBUNTU mirror.
So, getting all the packages from conda environment may not be possible without internet. I am also not frequent with conda. Furthermore, building from a source is also a challenge for me.
Perhaps illogically, building from source requires a lot of internet connectivity b/c every dependency (“Could NOT find” in cmake output above) is downloaded from GitHub rather than being locally available from the clone of psi4 source off GitHub. The Ubuntu mirror won’t get you all the deps you need. From what you describe, I recommend going to Install v1.4+ | Installs and selecting “installer”. That will give you one (big) file to download. Then you move it to the desired computer and bash it. It’s self-contained, and no further internet connection is required.
One small question.
I am downloading the .sh file that you have shared the link.
I will install it as per the manual. Will it be then available to all the users by default? If no, then what should be done?
The -b -p $HOME/psi4conda options to the installer put it in your home directory, so that’d only be available to you. You can run the installer without those options, and it’ll ask you questions so you can customize the install location. Afterwards, you may still need some linux mods like Installing for multiple users — Anaconda documentation . Note that anaconda, miniconda, and psi4conda (the sh file you downloaded) installers all work about alike, so internet guides are transferrable.