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Introduce generic header

Henrik Stooss requested to merge fix-84 into main

Fixes #84 (closed)

Needs tests!

Changes made in this Pull Request:

  • Introduced a generic header with information like time, name of the module and the parameters

Example:

# Command line was: __main__.py --rootdir /home/henrik/repos/maicos-devel/maicos --override-ini junit_family=xunit1 --junit-xml=/tmp/tmp-6483nUWsbdE0cSdq.xml ./tests/modules/test_epsilon.py::TestEpsilonCylinder::test_output
# This file was created Mon, Aug 08 2022 at 13:14:43 
# by module EpsilonCylinder
# 
# EpsilonCylinder is part of MAICoS
# 
# Module call was EpsilonCylinder(atomgroups, binwidth=0.5, geometry=None, radius=None, variable_dr=False, length=None, temperature=300, single=False, make_whole=True, output_prefix='eps_cyl', concfreq=0, **kwargs)
# 
# Statistics over 1 frames
# 
# Considered atomgroups
# (1) H 1020 & OW 510
# 
# positions [Å] | eps_sum | eps_ax (1) | eps_ax (1) | eps_rad (1) error | eps_rad (1) error

As seen in the example, some things are still unclear:

  • Right now the command line is still the first line due to compatibility reasons (needs changes in tests)
  • the command line prompt can be pretty wild or empty if not called from the command line depending on the context
  • The exact version number should appear somewhere
  • Some semantics

PR Checklist

  • Docs?
  • Issue raised/referenced?
Edited by Henrik Stooss

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