Generated CP2K input is invalid

[e-kwsm]

Avogadro version: (please complete the following information from the About box):

• Avogadrolibs: 1.99.0
• Qt: 5.15.2

Desktop version: (please complete the following information):

• OS: EndeavourOS
• Version:
• Compiler (appimage)

Describe the bug Generated CP2K input is malformed. See ja.txt (Japanese locale).

Regarding Energy calculation:

• GLOBAL
  • [ ] PROJECT
    2: PROJECT CO | ????? | SZV-GTH
  • by default avogadro determines the PROJECT by the formula, calculation type, and basisset
  • here the calculation type is "エネルギー" (Energy in ja), correctly shown in the GUI, but saved wrongly
  • CP2K uses PROJECT for the prefix of intermediate files; anyway, i.e. in any locale, CP2K 2024.2 rejects the line since it contains spaces (and | is not suitable for filename); it must be e.g. PROJECT CO_Energy_SVZ-GTH
• FORCE_EVAL
  • [ ] METHOD
    8: METHOD DFT DFT must be QS or QUICKSTEP for electronic structure methods including DFT
  • [ ] 9:&END FORCE_EVAL this must be put at the EOF but 58: $END appears instead
  • [ ] SUBSYS: surrounding &SUBSYS and &END SUBSYS are missing
  • [ ] KIND: closing &END KIND is gone
  • [ ] COORD: enclosing &COORD and &END COORD are missed around the C and O coordinates
  • DFT
  • [ ] XC
    50: &XC_FUNCTIONAL 0 enum of BLYP is used instead of string BLYP

I have not checked the other calculation types.

To Reproduce

2
carbon monoxide
C          0.00000        0.00000        0.00000
O          1.05700        0.00000        0.00000

1. Open the above XYZ file
2. Navigate to "Input" → "CP2K"
3. "Save File…" without modification

Expected behavior Generated CP2K input is valid.

Screenshots

[ghutchis]

Some of these would be fairly easy for me to fix, but since I don't use cp2k, I'll definitely need help from other users.

The code is at https://github.com/OpenChemistry/avogadrolibs/blob/master/avogadro/qtplugins/cp2kinput/cp2kinputdialog.cpp

[e-kwsm]

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