LICENSE
MANIFEST.in
README.md
setup.py
opencap/CMakeLists.txt
opencap/bindings/export_classes.cpp
opencap/include/AOCAP.h
opencap/include/Atom.h
opencap/include/BasisSet.h
opencap/include/BasisSetParser.h
opencap/include/CAP.h
opencap/include/InputParser.h
opencap/include/Shell.h
opencap/include/System.h
opencap/include/TrajectoryAnalysis.h
opencap/include/boxcap.h
opencap/include/cap_types.h
opencap/include/date.h
opencap/include/gto_ordering.h
opencap/include/keywords.h
opencap/include/molcas_interface.h
opencap/include/molden_parser.h
opencap/include/opencap_exception.h
opencap/include/overlap.h
opencap/include/qchem_interface.h
opencap/include/transforms.h
opencap/include/utils.h
opencap/src/AOCAP.cpp
opencap/src/Atom.cpp
opencap/src/BasisSet.cpp
opencap/src/BasisSetParser.cpp
opencap/src/CAP.cpp
opencap/src/InputParser.cpp
opencap/src/Shell.cpp
opencap/src/System.cpp
opencap/src/TrajectoryAnalysis.cpp
opencap/src/boxcap.cpp
opencap/src/cap_types.cpp
opencap/src/gto_ordering.cpp
opencap/src/keywords.cpp
opencap/src/main.cpp
opencap/src/molcas_interface.cpp
opencap/src/molden_parser.cpp
opencap/src/opencap_exception.cpp
opencap/src/overlap.cpp
opencap/src/qchem_interface.cpp
opencap/src/transforms.cpp
opencap/src/utils.cpp
opencap/tests/CMakeLists.txt
opencap/tests/test_cap.cpp
opencap/tests/test_molcas_interface.cpp
opencap/tests/test_molden_interface.cpp
opencap/tests/test_qchem_interface.cpp
opencap/tests/test_system.cpp
opencap/tests/openmolcas/bad_diffuse.out
opencap/tests/openmolcas/bad_diffuse.rassi.h5
opencap/tests/openmolcas/cart.out
opencap/tests/openmolcas/cart.rassi.h5
opencap/tests/openmolcas/dmrg_nevpt2.mpssi.h5
opencap/tests/openmolcas/dmrg_nevpt2.out
opencap/tests/openmolcas/heff.in
opencap/tests/openmolcas/no_shift.out
opencap/tests/openmolcas/xms_nosymm.out
opencap/tests/openmolcas/xms_nosymm.rassi.h5
opencap/tests/openmolcas/xms_symm.out
opencap/tests/openmolcas/xms_symm.rassi.h5
opencap/tests/qchem/EA.fchk
opencap/tests/qchem/EA.out
opencap/tests/qchem/EE.fchk
opencap/tests/qchem/EE.out
opencap/tests/qchem/EE_cart.fchk
opencap/tests/qchem/EE_cart.out
opencap/tests/qchem/tddft.fchk
opencap/tests/qchem/tddft.out
pyopencap/CAP.py
pyopencap/System.py
pyopencap/__init__.py
pyopencap.egg-info/PKG-INFO
pyopencap.egg-info/SOURCES.txt
pyopencap.egg-info/dependency_links.txt
pyopencap.egg-info/not-zip-safe
pyopencap.egg-info/requires.txt
pyopencap.egg-info/top_level.txt
pyopencap/analysis/CAPTrajectory.py
pyopencap/analysis/ColumbusParser.py
pyopencap/analysis/__init__.py