git: c492d0dd0415 - main - science/psi4: New port: Open-source suite of ab initio quantum chemistry programs
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Date: Sat, 26 Nov 2022 11:17:26 UTC
The branch main has been updated by yuri:
URL: https://cgit.FreeBSD.org/ports/commit/?id=c492d0dd0415418439ef92b8e13e72b3a9a24a23
commit c492d0dd0415418439ef92b8e13e72b3a9a24a23
Author: Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2022-11-26 11:00:33 +0000
Commit: Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2022-11-26 11:04:46 +0000
science/psi4: New port: Open-source suite of ab initio quantum chemistry programs
---
science/Makefile | 1 +
science/psi4/Makefile | 74 +
science/psi4/distinfo | 3 +
science/psi4/files/patch-CMakeLists.txt | 32 +
.../patch-external_upstream_libxc_CMakeLists.txt | 8 +
science/psi4/files/patch-psi4_CMakeLists.txt | 11 +
.../psi4/files/patch-psi4_src_psi4_libpsio_open.cc | 14 +
science/psi4/pkg-descr | 8 +
science/psi4/pkg-plist | 5940 ++++++++++++++++++++
9 files changed, 6091 insertions(+)
diff --git a/science/Makefile b/science/Makefile
index eea5525542a8..9599ad5c079a 100644
--- a/science/Makefile
+++ b/science/Makefile
@@ -265,6 +265,7 @@
SUBDIR += plumed
SUBDIR += pnetcdf
SUBDIR += precice
+ SUBDIR += psi4
SUBDIR += pulseview
SUBDIR += py-DendroPy
SUBDIR += py-GPy
diff --git a/science/psi4/Makefile b/science/psi4/Makefile
new file mode 100644
index 000000000000..a68a4f6e7fb9
--- /dev/null
+++ b/science/psi4/Makefile
@@ -0,0 +1,74 @@
+PORTNAME= psi4
+DISTVERSION= 1.6.1.20221122
+CATEGORIES= science # quantum-chemistry
+EXTRACT_ONLY= ${DISTNAME}${EXTRACT_SUFX}
+
+MAINTAINER= yuri@FreeBSD.org
+COMMENT= Open-source suite of ab initio quantum chemistry programs
+WWW= https://psicode.org/
+
+LICENSE= LGPL3
+LICENSE_FILE= ${WRKSRC}/COPYING
+
+PY_DEPENDS= ${PYTHON_PKGNAMEPREFIX}gau2grid>0:math/py-gau2grid@${PY_FLAVOR} \
+ ${PYTHON_PKGNAMEPREFIX}qcelemental>0:science/py-qcelemental@${PY_FLAVOR} \
+ ${PYTHON_PKGNAMEPREFIX}qcengine>0:science/py-qcengine@${PY_FLAVOR}
+BUILD_DEPENDS= boost-libs>0:devel/boost-libs \
+ ${LOCALBASE}/include/pybind11/pybind11.h:devel/pybind11 \
+ ${PY_DEPENDS} \
+ libint2-psi4>0:science/libint2-psi4 # has to be this library
+LIB_DEPENDS= libgg.so:math/gau2grid \
+ libxc.so:science/libxc
+RUN_DEPENDS= ${PY_DEPENDS} \
+ libint2-psi4>0:science/libint2-psi4
+
+USES= blaslapack:openblas cmake compiler:c++17-lang eigen:3 fortran localbase:ldflags python:3.8+
+
+USE_GITHUB= yes
+GH_TAGNAME= 0889d6d34
+
+CMAKE_ARGS= -DLibxc_DIR=${LOCALBASE} \
+ -DFREEBSD_PYTHON_VER=${PYTHON_VER} \
+ -DPython_EXECUTABLE=${PYTHON_CMD}
+CONFIGURE_ENV= FREEBSD_PYTHON_VER=${PYTHON_VER}
+
+LDFLAGS+= -lexecinfo # for backtrace_symbols
+
+TEST_ENV= ${MAKE_ENV} \
+ PYTHONPATH=${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}:${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/psi4/tests \
+ PSIDATADIR=${STAGEDIR}${DATADIR}
+
+post-patch:
+ # correct the default data dir
+ @${REINPLACE_CMD} \
+ -E 's|os.path.sep.join\(\[os.path.abspath\(os.path.dirname\(__file__\)\), "share", "psi4"\]\)|"${DATADIR}"|' \
+ ${WRKSRC}/psi4/run_psi4.py
+ @${REINPLACE_CMD} \
+ -E 's|from pathlib import Path|&; os.environ["PSIDATADIR"] = "${DATADIR}"|' \
+ ${WRKSRC}/psi4/run_psi4.py
+
+do-install: # project fails to install itself into a stage directory due to a convoluted cmake code structure (DESTDIR isn't handled correctly)
+ # main
+ cd ${BUILD_WRKSRC}/stage && ${COPYTREE_SHARE} . ${STAGEDIR}${PREFIX}
+ ${FIND} ${STAGEDIR}${PREFIX} -name "*.pyc" -delete
+ # samples
+ cd ${WRKSRC} && ${COPYTREE_SHARE} samples ${STAGEDIR}${DATADIR}
+ ${FIND} ${STAGEDIR}${PREFIX} -name "example_psi4rc_file" -delete
+ # delete empty directories
+ ${FIND} ${STAGEDIR} -type d -empty -delete
+ # set executable flag
+ ${CHMOD} +x ${STAGEDIR}${PREFIX}/bin/psi4
+ # move python module to a proper place
+ ${MKDIR} ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}
+ ${MV} ${STAGEDIR}${PREFIX}/lib/psi4 ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}
+ ${RLN} ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/psi4 ${STAGEDIR}${PREFIX}/lib/psi4 # for the path-calculating logic in psi4/__init__.py
+ # correct version number
+ @${REINPLACE_CMD} -i '' -e "s|__version__ = 'undefined'|__version__ = '${DISTVERSION}'|" \
+ ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/psi4/metadata.py
+ @${REINPLACE_CMD} -i '' -e "s|__version_long = 'undefined+11'|__version_long = '${DISTVERSION}'|" \
+ ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/psi4/metadata.py
+
+do-test: # based on https://psicode.org/psi4manual/master/build_planning.html#faq-minutetests - most tests fail due to path mismatches
+ @cd ${WRKSRC}/tests/isapt2 && ${SETENV} ${TEST_ENV} pytest
+
+.include <bsd.port.mk>
diff --git a/science/psi4/distinfo b/science/psi4/distinfo
new file mode 100644
index 000000000000..c7af4b750590
--- /dev/null
+++ b/science/psi4/distinfo
@@ -0,0 +1,3 @@
+TIMESTAMP = 1669450517
+SHA256 (psi4-psi4-1.6.1.20221122-0889d6d34_GH0.tar.gz) = 2ae56a29a2e6a9677ae6bcf0f302a22086427effee072c8fa58d0f12ee55cdef
+SIZE (psi4-psi4-1.6.1.20221122-0889d6d34_GH0.tar.gz) = 44809685
diff --git a/science/psi4/files/patch-CMakeLists.txt b/science/psi4/files/patch-CMakeLists.txt
new file mode 100644
index 000000000000..5d1335785a98
--- /dev/null
+++ b/science/psi4/files/patch-CMakeLists.txt
@@ -0,0 +1,32 @@
+--- CMakeLists.txt.orig 2022-11-22 21:26:37 UTC
++++ CMakeLists.txt
+@@ -187,10 +190,14 @@ message(STATUS "Psi4 install: ${CMAKE_INSTALL_PREFIX}"
+ # * library: not at all
+
+ set(Python_ADDITIONAL_VERSIONS 3.11 3.10 3.9 3.8) # adjust with CMake minimum FindPythonInterp
++
++
+ if(DEFINED ENV{LGTM_SRC})
+- find_package(Python 3.8 EXACT COMPONENTS Interpreter Development REQUIRED)
++ #find_package(Python ${FREEBSD_PYTHON_VER} EXACT COMPONENTS Interpreter Development REQUIRED)
++ find_package(Python $ENV{FREEBSD_PYTHON_VER} EXACT COMPONENTS Interpreter Development REQUIRED)
+ else()
+- find_package(Python 3.8 COMPONENTS Interpreter Development NumPy REQUIRED)
++ #find_package(Python ${FREEBSD_PYTHON_VER} EXACT COMPONENTS Interpreter Development NumPy REQUIRED)
++ find_package(Python $ENV{FREEBSD_PYTHON_VER} EXACT COMPONENTS Interpreter Development NumPy REQUIRED)
+ endif()
+ message(STATUS "${Cyan}Found Python ${Python_VERSION_MAJOR}.${Python_VERSION_MINOR}${ColourReset}: ${Python_EXECUTABLE} (found version ${Python_VERSION})")
+
+@@ -302,9 +309,10 @@ ExternalProject_Add(psi4-core
+ -DOpenMP_LIBRARY_DIRS=${OpenMP_LIBRARY_DIRS}
+ -DCMAKE_EXPORT_COMPILE_COMMANDS=ON
+ -DENABLE_CYTHONIZE=${ENABLE_CYTHONIZE}
++ -DFREEBSD_PYTHON_VER=${FREEBSD_PYTHON_VER}
+ CMAKE_CACHE_ARGS -DCMAKE_PREFIX_PATH:PATH=${CMAKE_PREFIX_PATH}
+- USES_TERMINAL_BUILD 1
+- BUILD_ALWAYS 1)
++ #USES_TERMINAL_BUILD 1
++ BUILD_ALWAYS 0)
+
+ add_subdirectory(external/downstream)
+ add_subdirectory(doc)
diff --git a/science/psi4/files/patch-external_upstream_libxc_CMakeLists.txt b/science/psi4/files/patch-external_upstream_libxc_CMakeLists.txt
new file mode 100644
index 000000000000..937a01c59226
--- /dev/null
+++ b/science/psi4/files/patch-external_upstream_libxc_CMakeLists.txt
@@ -0,0 +1,8 @@
+--- external/upstream/libxc/CMakeLists.txt.orig 2022-11-24 03:25:13 UTC
++++ external/upstream/libxc/CMakeLists.txt
+@@ -1,4 +1,4 @@
+-find_package(Libxc 5.1.2 CONFIG QUIET COMPONENTS C)
++find_package(Libxc CONFIG REQUIRED COMPONENTS C)
+
+ if(${Libxc_FOUND})
+ get_property(_loc TARGET Libxc::xc PROPERTY LOCATION)
diff --git a/science/psi4/files/patch-psi4_CMakeLists.txt b/science/psi4/files/patch-psi4_CMakeLists.txt
new file mode 100644
index 000000000000..da9639648d3f
--- /dev/null
+++ b/science/psi4/files/patch-psi4_CMakeLists.txt
@@ -0,0 +1,11 @@
+--- psi4/CMakeLists.txt.orig 2022-11-24 05:29:32 UTC
++++ psi4/CMakeLists.txt
+@@ -207,7 +207,7 @@ else()
+ message(STATUS "Disabled BrianQC")
+ endif()
+
+-find_package(Libxc 5.1.2 CONFIG REQUIRED COMPONENTS C)
++find_package(Libxc CONFIG REQUIRED COMPONENTS C)
+ get_property(_loc TARGET Libxc::xc PROPERTY LOCATION)
+ list(APPEND _addons ${_loc})
+ message(STATUS "${Cyan}Using Libxc${ColourReset}: ${_loc} (version ${Libxc_VERSION})")
diff --git a/science/psi4/files/patch-psi4_src_psi4_libpsio_open.cc b/science/psi4/files/patch-psi4_src_psi4_libpsio_open.cc
new file mode 100644
index 000000000000..f997ef196883
--- /dev/null
+++ b/science/psi4/files/patch-psi4_src_psi4_libpsio_open.cc
@@ -0,0 +1,14 @@
+--- psi4/src/psi4/libpsio/open.cc.orig 2022-11-22 21:26:37 UTC
++++ psi4/src/psi4/libpsio/open.cc
+@@ -41,6 +41,11 @@
+ #include "psi4/libpsio/psio.h"
+ #include "psi4/libpsio/psio.hpp"
+ #include "psi4/psi4-dec.h"
++
++#if defined(__FreeBSD__)
++#include <sys/stat.h>
++#endif
++
+ namespace psi {
+
+ void PSIO::open(size_t unit, int status) {
diff --git a/science/psi4/pkg-descr b/science/psi4/pkg-descr
new file mode 100644
index 000000000000..a68f8e4cef9c
--- /dev/null
+++ b/science/psi4/pkg-descr
@@ -0,0 +1,8 @@
+Psi4 is an open-source suite of ab initio quantum chemistry programs designed
+for efficient, high-accuracy simulations of a variety of molecular properties.
+We can routinely perform computations with more than 2500 basis functions
+running serially or on multi-core machines.
+
+With computationally demanding portions written in C++, Pybind11 exports many
+of the C++ classes into Python, and a flexible Python driver, Psi4 strives to
+be friendly to both users and developers.
diff --git a/science/psi4/pkg-plist b/science/psi4/pkg-plist
new file mode 100644
index 000000000000..adce8cae69e7
--- /dev/null
+++ b/science/psi4/pkg-plist
@@ -0,0 +1,5940 @@
+bin/psi4
+include/psi4/lib3index/3index.h
+include/psi4/lib3index/cholesky.h
+include/psi4/lib3index/denominator.h
+include/psi4/lib3index/dfhelper.h
+include/psi4/lib3index/dftensor.h
+include/psi4/libciomr/libciomr.h
+include/psi4/libcubeprop/csg.h
+include/psi4/libcubeprop/cubeprop.h
+include/psi4/libdiis/diismanager.h
+include/psi4/libdisp/dispersion.h
+include/psi4/libdisp/dispersion_defines.h
+include/psi4/libdpd/dpd.h
+include/psi4/libdpd/dpdmospace.h
+include/psi4/libfilesystem/path.h
+include/psi4/libfock/PK_workers.h
+include/psi4/libfock/PKmanagers.h
+include/psi4/libfock/apps.h
+include/psi4/libfock/cubature.h
+include/psi4/libfock/dft_integrators.h
+include/psi4/libfock/gridblocker.h
+include/psi4/libfock/hamiltonian.h
+include/psi4/libfock/jk.h
+include/psi4/libfock/points.h
+include/psi4/libfock/sap.h
+include/psi4/libfock/solver.h
+include/psi4/libfock/soscf.h
+include/psi4/libfock/v.h
+include/psi4/libfunctional/LibXCfunctional.h
+include/psi4/libfunctional/functional.h
+include/psi4/libfunctional/superfunctional.h
+include/psi4/libiwl/config.h
+include/psi4/libiwl/iwl.h
+include/psi4/libiwl/iwl.hpp
+include/psi4/libmints/3coverlap.h
+include/psi4/libmints/angularmomentum.h
+include/psi4/libmints/basisset.h
+include/psi4/libmints/benchmark.h
+include/psi4/libmints/cartesianiter.h
+include/psi4/libmints/cdsalclist.h
+include/psi4/libmints/coordentry.h
+include/psi4/libmints/corrtab.h
+include/psi4/libmints/dcd.h
+include/psi4/libmints/deriv.h
+include/psi4/libmints/dimension.h
+include/psi4/libmints/dipole.h
+include/psi4/libmints/ecpint.h
+include/psi4/libmints/electricfield.h
+include/psi4/libmints/electrostatic.h
+include/psi4/libmints/element_to_Z.h
+include/psi4/libmints/erd_eri.h
+include/psi4/libmints/eri.h
+include/psi4/libmints/extern.h
+include/psi4/libmints/factory.h
+include/psi4/libmints/fjt.h
+include/psi4/libmints/gridblock.h
+include/psi4/libmints/gshell.h
+include/psi4/libmints/integral.h
+include/psi4/libmints/integralparameters.h
+include/psi4/libmints/kinetic.h
+include/psi4/libmints/local.h
+include/psi4/libmints/matrix.h
+include/psi4/libmints/mcmurchiedavidson.h
+include/psi4/libmints/mintshelper.h
+include/psi4/libmints/molecule.h
+include/psi4/libmints/multipolepotential.h
+include/psi4/libmints/multipoles.h
+include/psi4/libmints/multipolesymmetry.h
+include/psi4/libmints/nabla.h
+include/psi4/libmints/oeprop.h
+include/psi4/libmints/onebody.h
+include/psi4/libmints/orbitalspace.h
+include/psi4/libmints/orthog.h
+include/psi4/libmints/overlap.h
+include/psi4/libmints/petitelist.h
+include/psi4/libmints/pointgrp.h
+include/psi4/libmints/potential.h
+include/psi4/libmints/potentialint.h
+include/psi4/libmints/psimath.h
+include/psi4/libmints/quadrupole.h
+include/psi4/libmints/rel_potential.h
+include/psi4/libmints/shellpair.h
+include/psi4/libmints/shellrotation.h
+include/psi4/libmints/sieve.h
+include/psi4/libmints/siminteri.h
+include/psi4/libmints/sobasis.h
+include/psi4/libmints/sointegral_onebody.h
+include/psi4/libmints/sointegral_twobody.h
+include/psi4/libmints/tracelessquadrupole.h
+include/psi4/libmints/twobody.h
+include/psi4/libmints/typedefs.h
+include/psi4/libmints/vector.h
+include/psi4/libmints/vector3.h
+include/psi4/libmints/vector3.i
+include/psi4/libmints/wavefunction.h
+include/psi4/libmints/writer.h
+include/psi4/libmints/writer_file_prefix.h
+include/psi4/libmints/x2cint.h
+include/psi4/libmoinfo/libmoinfo.h
+include/psi4/libmoinfo/model_space.h
+include/psi4/libmoinfo/moinfo.h
+include/psi4/libmoinfo/moinfo_base.h
+include/psi4/libmoinfo/moinfo_scf.h
+include/psi4/libmoinfo/slater_determinant.h
+include/psi4/liboptions/liboptions.h
+include/psi4/libplugin/plugin.h
+include/psi4/libpsi4util/PsiOutStream.h
+include/psi4/libpsi4util/class_macros.h
+include/psi4/libpsi4util/exception.h
+include/psi4/libpsi4util/libpsi4util.h
+include/psi4/libpsi4util/memory_manager.h
+include/psi4/libpsi4util/process.h
+include/psi4/libpsio/aiohandler.h
+include/psi4/libpsio/config.h
+include/psi4/libpsio/psio.h
+include/psi4/libpsio/psio.hpp
+include/psi4/libqt/blas_intfc23_mangle.h
+include/psi4/libqt/blas_intfc_mangle.h
+include/psi4/libqt/lapack_intfc.h
+include/psi4/libqt/lapack_intfc_mangle.h
+include/psi4/libqt/qt.h
+include/psi4/libqt/slaterdset.h
+include/psi4/libsapt_solver/fdds_disp.h
+include/psi4/libsapt_solver/sapt.h
+include/psi4/libsapt_solver/sapt0.h
+include/psi4/libsapt_solver/sapt2.h
+include/psi4/libsapt_solver/sapt2p.h
+include/psi4/libsapt_solver/sapt2p3.h
+include/psi4/libsapt_solver/usapt0.h
+include/psi4/libscf_solver/cuhf.h
+include/psi4/libscf_solver/hf.h
+include/psi4/libscf_solver/pairs.h
+include/psi4/libscf_solver/rhf.h
+include/psi4/libscf_solver/rohf.h
+include/psi4/libscf_solver/sad.h
+include/psi4/libscf_solver/uhf.h
+include/psi4/libtrans/fcidump_helper.h
+include/psi4/libtrans/integraltransform.h
+include/psi4/libtrans/integraltransform_functors.h
+include/psi4/libtrans/mospace.h
+include/psi4/masses.h
+include/psi4/physconst.h
+include/psi4/pragma.h
+include/psi4/psi4-dec.h
+include/psi4/psifiles.h
+include/psi4/pybind11.h
+include/psi4/times.h
+lib/psi4
+%%PYTHON_SITELIBDIR%%/psi4/__init__.py
+%%PYTHON_SITELIBDIR%%/psi4/core%%PYTHON_EXT_SUFFIX%%.so
+%%PYTHON_SITELIBDIR%%/psi4/driver/__init__.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/aliases.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/dependency_check.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/diatomic.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/driver.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/driver_cbs.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/driver_cbs_helper.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/driver_findif.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/driver_nbody.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/driver_nbody_multilevel.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/driver_util.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/endorsed_plugins.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/frac.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/gaussian_n.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/inputparser.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/ipi_broker.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/mdi_engine.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/molutil.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/p4util/__init__.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/p4util/exceptions.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/p4util/fchk.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/p4util/fcidump.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/p4util/inpsight.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/p4util/numpy_helper.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/p4util/optproc.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/p4util/p4regex.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/p4util/procutil.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/p4util/prop_util.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/p4util/python_helpers.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/p4util/solvers.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/p4util/spectrum.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/p4util/testing.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/p4util/text.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/p4util/util.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/p4util/writer.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/pluginutil.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/__init__.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/dft/__init__.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/dft/dft_builder.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/dft/dh_functionals.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/dft/gga_functionals.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/dft/hyb_functionals.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/dft/lda_functionals.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/dft/libxc_functionals.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/dft/mgga_functionals.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/dft/superfunctionals.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/diis.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/empirical_dispersion.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/findif_response_utils/__init__.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/findif_response_utils/data_collection_helper.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/findif_response_utils/db_helper.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/interface_cfour.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/libcubeprop/__init__.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/libcubeprop/cubeprop.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/mcscf/__init__.py
+%%PYTHON_SITELIBDIR%%/psi4/driver/procrouting/mcscf/augmented_hessian.py
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+%%PYTHON_SITELIBDIR%%/psi4/tests/dft-omega/input.dat
+%%PYTHON_SITELIBDIR%%/psi4/tests/dft-omega/test_input.py
+%%PYTHON_SITELIBDIR%%/psi4/tests/dft-pruning/input.dat
+%%PYTHON_SITELIBDIR%%/psi4/tests/dft-pruning/test_input.py
+%%PYTHON_SITELIBDIR%%/psi4/tests/dft-psivar/input.dat
+%%PYTHON_SITELIBDIR%%/psi4/tests/dft-psivar/test_input.py
+%%PYTHON_SITELIBDIR%%/psi4/tests/dft-reference/input.dat
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