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remove calc_static from DFT #1457

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merged 16 commits into from
Jun 12, 2024
Merged

remove calc_static from DFT #1457

merged 16 commits into from
Jun 12, 2024

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samwaseda
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It’s mainly to close this issue and this issue, but it looks to me that this function shouldn’t have the current form, as the arguments are simply ignored. So I just removed it and let’s see if the tests pass

@samwaseda samwaseda added the integration Start the notebook integration tests for this PR label Jun 12, 2024
@samwaseda samwaseda requested review from pmrv and ligerzero-ai June 12, 2024 14:08
@samwaseda samwaseda linked an issue Jun 12, 2024 that may be closed by this pull request
Overwirte the SPINX input file by pyiron #1103
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@samwaseda samwaseda added bug Something isn't working code_smell labels Jun 12, 2024
@pmrv
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pmrv commented Jun 12, 2024

I'm not to deep into it now, but I saw in the issue that you gave an example of running Sphinx without calling calc_static. Imo there should be a call to any calc_* method before running an atomistic job, for consistency.

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I'll get to this later tonight

@samwaseda samwaseda added the format_black reformat the code using the black standard label Jun 12, 2024
ligerzero-ai
ligerzero-ai approved these changes Jun 12, 2024
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Small question about the if statement in calc_static, else LGTM

@samwaseda samwaseda merged commit e48de5b into main Jun 12, 2024
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@samwaseda samwaseda deleted the fix_spx_symmetry branch June 12, 2024 19:04
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@ligerzero-ai ligerzero-ai ligerzero-ai approved these changes

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Successfully merging this pull request may close these issues.

Overwirte the SPINX input file by pyiron fix_symmetry is overwritten
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@samwaseda @pmrv @ligerzero-ai @pyiron-runner