Package: wnpp Owner: Andrius Merkys <mer...@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