0_FAQ

Frequently Asked Questions regarding Obtaining, Compiling, and Testing the code

More FAQ for developers here

Buidling, Configuring, and Installing Psi4

0. How to obtain Psi4: start with find-the-code quiz, end in $top-level-psi4-dir
1. How to get and use the conda Psi4dependencies package
2. How to handle "runtime library may be hidden" when building with Anaconda Python
3. How to build and install Psi4, the compact version
4. How to build, test, and install Psi4, in detail
5. How to see what build configuration options are available
6. What are the tools and dependencies strictly required for building Psi4
7. What GCC fundamental libraries are approved
8. How to choose the compilation directory, $objdir
9. How to compile elsewhere than $top-level-psi4-dir/objdir
10. How to change the scratch location for compiling LibInt and LibDeriv
11. How to install elsewhere than /usr/local/psi4
12. How to save configuration settings for a future compilation
13. How to see the actual compiling commands (or errors) with cmake
14. How to use setup to configure Psi4 and invoke CMake
15. How to see what setup and cmake commands are active for the object directory
16. How to get cmake on a Mac
17. How to configure code to use high angular momentum basis sets
18. How to set CMake and Preprocessor options through the setup script
19. How to build Psi4 as an importable python module / shared object library
20. How to force use of pre-built Boost libraries on Mac
21. How do I set up the scratch directory ?
22. How to fix plugin needed to handle lto object when building CheMPS2
23. How to satisfy the GCC >= 4.9 requirement without updating the OS
24. How to fix undefined symbol: _Py_FalseStruct

Running Psi4

0. How to fix error RuntimeError: value for ERI
1. How to run installed Psi4
2. How to run Psi4 from the compilation directory
3. How do I retain specific Psi4 scratch files ?
4. How to use Psi4 within a PBS queue ?
5. How to fix No module named request or urllib on Mac
6. How to fix error ImportError: No module named numpy

Testing

0. How to see ctest testing errors
1. How to run a subset of tests
2. How to run a minute's worth of tests

Compiler Options

0. What Fortran compilers are approved
1. How to set Fortran compiler flags for the whole project and plugins
2. How to obtain a Fortran compiler for Mac without Fink, MacPorts, or Homebrew
3. What C and C++ compilers are approved
4. How to set C and C++ compiler flags for the whole project and plugins
5. How to obtain C and C++ compilers for Mac without Fink, MacPorts, or Homebrew

Add-Ons

0. What are the add-on capabilities for Psi4 and what are their dependencies

Other FAQ's

0. How to get and interpret the version number
1. What are the requirements for pre-built Boost libraries
2. What are known contraindicated Intel MKL versions
3. What are known contraindicated Intel icpc versions
4. What is the Python 3 status of Psi4
5. How to set $PSIDATADIR and why