cp2kinput improvements #1702
cp2kinput improvements #1702
Conversation
- add missing `&END KIND` - fix FORCE_EVAL/METHOD for electronic structure methods - fix GLOBAL/PROJECT - add missing `&COORD` and `&END COORD` - `&SUBSYS` - fix `&END FORCE_EVAL` - fix XC_FUNCTIONAL Signed-off-by: Eisuke Kawashima <[email protected]>
- CELL of `PERIODIC NONE` for non-periodic system Signed-off-by: Eisuke Kawashima <[email protected]>
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Here are the build results |
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You marked this as a draft - are you still planning more or do you want code review? |
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At the moment I'm addressing just single point evaluation, but not the other calculations, e.g. geometry optimization, and the MM and QM tabs. |
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I think I should just merge this for now, is that okay @e-kwsm ? Thanks |
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If you don't mind, I'd like to merge this and you can submit a new pull request when you have more, okay? Thanks. |
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This pull request has been mentioned on Avogadro Discussion. There might be relevant details there: https://discuss.avogadro.cc/t/october-2024-live-updates/6373/1 |
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Here are the build results |
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