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Chore: moving unused wrappers to development branches - #195
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kzsigmond merged 7 commits intoApr 30, 2026
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this script does not have any functions or classes that fanpy relies on. It also does not use any fanpy functionality. It is likely a remnant of past development that should not be part of Fanpy.
This only houses utility functions used in the PySCF interface
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rugwed-lokhande
approved these changes
Apr 30, 2026
kzsigmond
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189-chore-move-unused-wrappers-to-development-branches
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April 30, 2026 19:28
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The Psi4 wrapper has been moved to the |
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The Horton wrapper has been moved to |
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This pull request removes several wrapper and utility scripts related to quantum chemistry integrations, particularly those interfacing with HORTON and Psi4, as well as their associated tests. The main focus is on cleaning up and removing deprecated or unsupported code, especially for external quantum chemistry wrappers and compatibility hacks. This simplifies the codebase and eliminates dependencies on legacy or unsupported Python versions.
Note: the HORTON and Psi4 wrappers will be moved to development branches for future reference. If these wrappers become important over time, they should be integrated into the
interfacesubmodule as that handles the APIs to other packages.The most important changes are:
Removal of HORTON and Psi4 wrappers:
horton_gaussian_fchk.py,horton_hartreefock.py,psi4.py, andtrial_loc.pyscripts fromfanpy/tools/wrapper, removing code for generating integrals and running Hartree-Fock calculations using HORTON and Psi4, as well as a localization script. [1] [2] [3] [4]python_wrapper.pyscript, which provided a workaround for running HORTON via a subprocess with a different Python interpreter.Test suite cleanup:
test_tools_wrapper_psi4.py, which tested the Psi4 wrapper.test_wrapper_python_wrapper.py, removing imports and tests related to the deleted wrapper scripts, and eliminating code that checked for HORTON dependencies and tested the HORTON wrappers. [1] [2]Minor documentation cleanup:
fanpy/tools/wrapper/__init__.py, reflecting the removal of wrapper modules.