Bug#996095: ITP: python-shelxfile -- read and write SHELXL syntax files

[Andrius Merkys <merkys@debian.org>]

Package: wnpp
Owner: Andrius Merkys <merkys@debian.org>
Severity: wishlist

* Package name    : python-shelxfile
  Version         : 6
  Upstream Author : Daniel Kratzert
* URL             : https://github.com/dkratzert/ShelXFile
* License         : Expat
  Programming Lang: Python
  Description     : read and write SHELXL syntax files

This is a full implementation of the SHELXL file syntax. Additionally it
is able to edit SHELX properties using Python. The implementation is
Python3-only and supports SHELXL after 2017.

Shelxfile always keeps the file order intact. Every SHELX instruction
like DFIX or an atom is stored as an class object in the list
Shelxfile._reslist. When writing the Shelxfile content to disk, it wites
the _reslist content to disk.

Shelxfile tries to detect all possible syntax errors that SHELXL would
not like either. If Shelxfile.DEBUG is True, more output about syntax
and other errors are printed out. Otherwise, the parser is quiet except
for really severe errors like a missing unit cell.

I hope to use this package to check the syntax of SHELXL files.
Moreover, python-shelxfile is a dependency of FinalCif which would be
nice to have in Debian.

Remark: This package is to be maintained with Debian Python Team at
   https://salsa.debian.org/python-team/packages/python-shelxfile