capabilities maintenance (#2731)

* capabilities tables work * updates * updates * review comments * allow mrcc as default * review comments * consolidate nyi marks into p errors in stdsuite * rebase tidying * update stdsuite records file
psi4 · Oct 21, 2022 · c5ae134 · c5ae134
1 parent 60844f2
commit c5ae134
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diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md
@@ -4,7 +4,7 @@
 
 ## User API & Changelog headlines
 <!-- A bullet-point format description of how this PR affects the user.
- This is detined for the release notes. May be empty. -->
+ This is destined for the release notes. May be empty. -->
 - [ ] RN 1
 - [ ] RN 2
 

diff --git a/doc/sphinxman/CMakeLists.txt b/doc/sphinxman/CMakeLists.txt
@@ -72,6 +72,7 @@ if(PERL_FOUND AND SPHINX_FOUND AND SPHINX_STUFF_FOUND)
  prog_debug_profile.rst manage_release.rst plugin_psi4fockci.rst
  brianqc.rst tdscf.rst prog_integrals.rst prog_tour.rst mcscf.rst
  code_style.rst nitpick-exceptions external_apis.rst ecpint.rst
+ capabilities.rst
  )
 
  # * compute relative path btwn top_srcdir and objdir/doc/sphinxman
@@ -208,6 +209,38 @@ if(PERL_FOUND AND SPHINX_FOUND AND SPHINX_STUFF_FOUND)
  COMMENT "Autodoc test cases")
 
 
+ # Autodoc capabilities
+ # * tables are generated in pairs: one to build directory for Sphinx to use and one for the repo for devs to track
+ # * PYTHONPATH bit is because this is the only document_* script that uses a fn from Psi4
+ add_custom_command(
+ COMMAND ${CMAKE_COMMAND} -E env PYTHONPATH=${CCBD}/../../stage/${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}:$PYTHONPATH ${Python_EXECUTABLE} ${CCSD}/document_capabilities.py --stdsuite ${CCSD}/../../samples/stdsuite_psi4.txt --sphinx --quiet --writefile "source/autodoc_capabilities_details.rst" --mode details
+ COMMAND ${CMAKE_COMMAND} -E env PYTHONPATH=${CCBD}/../../stage/${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}:$PYTHONPATH ${Python_EXECUTABLE} ${CCSD}/document_capabilities.py --stdsuite ${CCSD}/../../samples/stdsuite_psi4.txt --quiet --writefile "${CCSD}/source/preview_capabilities_details.rst" --mode details
+ COMMAND ${CMAKE_COMMAND} -E env PYTHONPATH=${CCBD}/../../stage/${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}:$PYTHONPATH ${Python_EXECUTABLE} ${CCSD}/document_capabilities.py --stdsuite ${CCSD}/../../samples/stdsuite_psi4.txt --sphinx --quiet --writefile "source/autodoc_capabilities_summary.rst" --mode summary
+ COMMAND ${CMAKE_COMMAND} -E env PYTHONPATH=${CCBD}/../../stage/${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}:$PYTHONPATH ${Python_EXECUTABLE} ${CCSD}/document_capabilities.py --stdsuite ${CCSD}/../../samples/stdsuite_psi4.txt --quiet --writefile "${CCSD}/source/preview_capabilities_summary.rst" --mode summary
+ COMMAND ${CMAKE_COMMAND} -E env PYTHONPATH=${CCBD}/../../stage/${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}:$PYTHONPATH ${Python_EXECUTABLE} ${CCSD}/document_capabilities.py --stdsuite ${CCSD}/../../samples/stdsuite_psi4.txt --sphinx --quiet --writefile "source/autodoc_capabilities_ccenergy.rst" --mode ccenergy
+ COMMAND ${CMAKE_COMMAND} -E env PYTHONPATH=${CCBD}/../../stage/${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}:$PYTHONPATH ${Python_EXECUTABLE} ${CCSD}/document_capabilities.py --stdsuite ${CCSD}/../../samples/stdsuite_psi4.txt --quiet --writefile "${CCSD}/source/preview_capabilities_ccenergy.rst" --mode ccenergy
+ COMMAND ${CMAKE_COMMAND} -E env PYTHONPATH=${CCBD}/../../stage/${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}:$PYTHONPATH ${Python_EXECUTABLE} ${CCSD}/document_capabilities.py --stdsuite ${CCSD}/../../samples/stdsuite_psi4.txt --sphinx --quiet --writefile "source/autodoc_capabilities_fnocc.rst" --mode fnocc --driver e
+ COMMAND ${CMAKE_COMMAND} -E env PYTHONPATH=${CCBD}/../../stage/${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}:$PYTHONPATH ${Python_EXECUTABLE} ${CCSD}/document_capabilities.py --stdsuite ${CCSD}/../../samples/stdsuite_psi4.txt --quiet --writefile "${CCSD}/source/preview_capabilities_fnocc.rst" --mode fnocc --driver e
+ COMMAND ${CMAKE_COMMAND} -E env PYTHONPATH=${CCBD}/../../stage/${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}:$PYTHONPATH ${Python_EXECUTABLE} ${CCSD}/document_capabilities.py --stdsuite ${CCSD}/../../samples/stdsuite_psi4.txt --sphinx --quiet --writefile "source/autodoc_capabilities_dfmp2.rst" --mode dfmp2
+ COMMAND ${CMAKE_COMMAND} -E env PYTHONPATH=${CCBD}/../../stage/${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}:$PYTHONPATH ${Python_EXECUTABLE} ${CCSD}/document_capabilities.py --stdsuite ${CCSD}/../../samples/stdsuite_psi4.txt --quiet --writefile "${CCSD}/source/preview_capabilities_dfmp2.rst" --mode dfmp2
+ COMMAND ${CMAKE_COMMAND} -E env PYTHONPATH=${CCBD}/../../stage/${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}:$PYTHONPATH ${Python_EXECUTABLE} ${CCSD}/document_capabilities.py --stdsuite ${CCSD}/../../samples/stdsuite_psi4.txt --sphinx --quiet --writefile "source/autodoc_capabilities_occ_oo.rst" --mode occ_oo
+ COMMAND ${CMAKE_COMMAND} -E env PYTHONPATH=${CCBD}/../../stage/${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}:$PYTHONPATH ${Python_EXECUTABLE} ${CCSD}/document_capabilities.py --stdsuite ${CCSD}/../../samples/stdsuite_psi4.txt --quiet --writefile "${CCSD}/source/preview_capabilities_occ_oo.rst" --mode occ_oo
+ COMMAND ${CMAKE_COMMAND} -E env PYTHONPATH=${CCBD}/../../stage/${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}:$PYTHONPATH ${Python_EXECUTABLE} ${CCSD}/document_capabilities.py --stdsuite ${CCSD}/../../samples/stdsuite_psi4.txt --sphinx --quiet --writefile "source/autodoc_capabilities_occ_nonoo.rst" --mode occ_nonoo --second-in-rst
+ COMMAND ${CMAKE_COMMAND} -E env PYTHONPATH=${CCBD}/../../stage/${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}:$PYTHONPATH ${Python_EXECUTABLE} ${CCSD}/document_capabilities.py --stdsuite ${CCSD}/../../samples/stdsuite_psi4.txt --quiet --writefile "${CCSD}/source/preview_capabilities_occ_nonoo.rst" --mode occ_nonoo --second-in-rst
+ COMMAND ${CMAKE_COMMAND} -E env PYTHONPATH=${CCBD}/../../stage/${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}:$PYTHONPATH ${Python_EXECUTABLE} ${CCSD}/document_capabilities.py --stdsuite ${CCSD}/../../samples/stdsuite_psi4.txt --sphinx --quiet --writefile "source/autodoc_capabilities_scf.rst" --mode scf --driver egh
+ COMMAND ${CMAKE_COMMAND} -E env PYTHONPATH=${CCBD}/../../stage/${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}:$PYTHONPATH ${Python_EXECUTABLE} ${CCSD}/document_capabilities.py --stdsuite ${CCSD}/../../samples/stdsuite_psi4.txt --quiet --writefile "${CCSD}/source/preview_capabilities_scf.rst" --mode scf --driver egh
+ OUTPUT ${CCBD}/source/autodoc_capabilities_details.rst
+ ${CCBD}/source/autodoc_capabilities_summary.rst
+ ${CCBD}/source/autodoc_capabilities_ccenergy.rst
+ ${CCBD}/source/autodoc_capabilities_fnocc.rst
+ ${CCBD}/source/autodoc_capabilities_dfmp2.rst
+ ${CCBD}/source/autodoc_capabilities_occ_oo.rst
+ ${CCBD}/source/autodoc_capabilities_occ_nonoo.rst
+ ${CCBD}/source/autodoc_capabilities_scf.rst
+ DEPENDS ${CCSD}/document_capabilities.py
+ ${CCSD}/../../samples/stdsuite_psi4.txt
+ COMMENT "Autodoc capabilities")
+
  # Autodoc stubs
  add_custom_command(
  COMMAND ${Python_EXECUTABLE} ${CCSD}/document_stubs.py ${CCSD}
@@ -354,6 +387,14 @@ if(PERL_FOUND AND SPHINX_FOUND AND SPHINX_STUFF_FOUND)
  ${CCBD}/source/autodoc_available_databases.rst
  ${CCBD}/source/autodoc_testsuite_corepsi4.rst
  ${CCBD}/source/autodoc_testsuite_dftd3.rst
+ ${CCBD}/source/autodoc_capabilities_details.rst
+ ${CCBD}/source/autodoc_capabilities_summary.rst
+ ${CCBD}/source/autodoc_capabilities_ccenergy.rst
+ ${CCBD}/source/autodoc_capabilities_fnocc.rst
+ ${CCBD}/source/autodoc_capabilities_dfmp2.rst
+ ${CCBD}/source/autodoc_capabilities_occ_oo.rst
+ ${CCBD}/source/autodoc_capabilities_occ_nonoo.rst
+ ${CCBD}/source/autodoc_capabilities_scf.rst
  ${CCBD}/source/api/psi4.core.set_variable.rst
  ${CCBD}/source/autodoc_dft_energy.rst
  ${CCBD}/source/autodoc_dft_opt.rst