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json flag ignored with tblite #979

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TimoSommer opened this issue Mar 4, 2024 · 1 comment · May be fixed by #985
Open

json flag ignored with tblite #979

TimoSommer opened this issue Mar 4, 2024 · 1 comment · May be fixed by #985
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enhancement New feature or request

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@TimoSommer
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If I call xtb with tblite (--tblite), the json flag (--json) is ignored and there will be no output json file written. Same thing if the command to write the json is given via an xtb.inp file.

To Reproduce
Please run the following two commands with a sample xyz file and compare the output:
xtb --json molecule.xyz --> correctly writes file xtbout.json
xtb --json --tblite molecule.xyz --> no output json file

Expected behaviour
I would expect that the file xtbout.json is part of the output, since both the xtb module and the independent tblite module support the --json flag. The json files of the xtb module and the tblite module look quite different, but I would expect at least one of them.

Additional context
xtb version: 6.6.1
tblite version: 0.3.0

@TimoSommer TimoSommer added the unconfirmed This report has not yet been confirmed by the developers label Mar 4, 2024
@Albkat Albkat added enhancement New feature or request and removed unconfirmed This report has not yet been confirmed by the developers labels Mar 7, 2024
@Albkat
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Albkat commented Mar 7, 2024

Hello, thanks for sharing, I can reproduce this.

@Albkat Albkat linked a pull request Mar 7, 2024 that will close this issue
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2 participants