Introduce generic header
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