Justin Bich

Update Python command line parsing to argparse

1

This PR updates the command line parsing to argparse.

Restructuring of dptools and ptools

6

This (draft) pull request restructures dptools and ptools. It adds new functionality for interacting with the dftb+ output files. (Accessing data in "results.tag", checking for scc and geometry convergence in...

Adding Typing support to python moduls (api, dptools and ptools)

1

- [ ] Implementation of the [restructuring](https://github.com/dftbplus/dftbplus/pull/1015) - [ ] Discussion about the supported Python versions because of the use of [typing](https://docs.python.org/3/library/typing.html) - [ ] Discussion about the handling of...

Allow coordinate selection in calcdervis

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This PR adds the ability to specify the direction(s) when using the calcderivis file.

Improve import manipulation of Fortran files

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This PR adds new scripts for editing/formatting imports in Fortran files (`.F90 and .f90`). `sort_modules` now sorts not only the modules alphabetically, but also the imported functions/methods. This script was...

Remove imports without "only"

3

I have noticed that the following import is not reached even if it is compiled with the "WITH_MPI" flag. https://github.com/dftbplus/dftbplus/blob/13588bb08d666d3beadc579e345dec6683fa9145/app/misc/skderivs/skderivs.F90#L24-L26

Yearupdate

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- [ ] Discuss new files (`utils/srcmanip/change_header_year, utils/srcmanip/set_new_source_headers`) - [ ] Squash into one commit

Remove stdOut from global variables

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- [ ] **Solve "temporary fix"** (@aradi) - [x] Fix tests (test/src/dftbp/unit/type/typegeometryhsd.F90 & test/src/dftbp/unit/dftb/periodic.F90) - [x] Fix regression tests - [x] Change error (dftbp_io_message) to accept output parameter (_will be...

"WITH_MPI" flag not working for skderivs.F90

1

This bug was already mentioned in #1382. Since this PR will be / is closed, I would like to create a new issue to keep the problem visible: I have...