Becksteinlab / GromacsWrapper

GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).

Home Page:https://gromacswrapper.readthedocs.org

Geek Repo:Geek Repo

Github PK Tool:Github PK Tool

Python 3 failure on tempfile: TypeError

orbeckst opened this issue · comments

with tempfile.NamedTemporaryFile(suffix='.mdp', mode='w') as mdp:
mdp.write('; empty mdp file\ninclude = {include!s}\n'.format(**mdp_kwargs))

fails under Python 3 with a TypeError.

  • make Python 2/3 compatible
  • add minimal test

Possibly similar to 0820000

utf-8 fixes in cbook and qsub

- consistently open in binary, decode to utf-8, write to binary (encoded utf-8), following
  Ned Batchelders unicode sandwich https://nedbatchelder.com/text/unipain.html
- basic coverage for qsub module (but no unicode tests)