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Commits on Dec 31, 2024

• Merge branch 'master' of https://github.com/jcerezochem/fcc_tools

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• Add specicif documentation of fcc_tools

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Commits on Nov 20, 2024

• Update Makefin.in

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Commits on Nov 6, 2024

• Merge branch 'master' of https://github.com/jcerezochem/fcc_tools

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• Atom ID managed through AtNum not by mass to fix wrong assignments

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Commits on Aug 1, 2024

• Merge branch 'master' of https://github.com/jcerezochem/fcc_tools

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• Restore updated Makefile.in

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• Restore updated Makefile.in

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• Merge branch 'master' of https://github.com/jcerezochem/fcc_tools

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• Remove Makefile.in from repository

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Commits on Jul 31, 2024

• Add missing file to repo

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• Add missing file to repo

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• Initial support to CP2K

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Commits on Jul 3, 2024

• New tool add_convolution

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Commits on Apr 5, 2024

• Add support to ORCA engrad and hess files

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Commits on Feb 6, 2024

• Adapt menu options to shift/scale

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Commits on Jan 31, 2024

• Make changes to exp or sim spectra #6

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Commits on Jan 30, 2024

• Fix breaking automatic yrange after compute moment

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Commits on Jan 17, 2024

• Merge branch 'master' of https://github.com/jcerezochem/fcc_tools

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• Add test of Q-Chem generator

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Commits on Jan 12, 2024

• Fix allocation issue getting IR dipoles

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Commits on Nov 29, 2023

• Prepare for new fcc3 release

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• Make reconvolute_TD read w0 from fcc.out

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• Use 2D data in convolute_RR it -wI is given

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Commits on Nov 8, 2023

• Generation of dipoles for IR (gen_fcc_dipfiles)

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• Fix bug with HWHM textbox not working

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Commits on Oct 30, 2023

• Add support to TPCD in reconvolute_Tx

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• Fix TPCD conversion factor LS to Intensity

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• Merge branch 'master' of https://github.com/jcerezochem/fcc_tools

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  083a935

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• Manage invalid HWHM set through textbox

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• Entry of hwhm through textbox is not changed

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• Fix TypeError when cliking on input bins checkbox

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• Fix TPA conversion factor LS to Intensity

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Commits on Oct 4, 2023

• Fix hessian reader from Orca

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• Fix errors with some tests

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