Skip to content

Commit aa81472

Browse files
QuewakirakjfischPicoCentauri
authored
Add what is scatterkit section (#5)
--------- Co-authored-by: Kira Fischer <kira@ih95.de> Co-authored-by: Philip Loche <ploche@physik.fu-berlin.de>
1 parent b46c45f commit aa81472

4 files changed

Lines changed: 22 additions & 8 deletions

File tree

CHANGELOG.rst

Lines changed: 1 addition & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -14,4 +14,5 @@ v0.0.1 (2025/08/05)
1414
Kira Fischer, Philip Loche
1515

1616
- Update to Python 3.14 support
17+
- Updated the docs with Whatis section
1718
- Migrated code from maicos to scatterkit

MANIFEST.in

Lines changed: 0 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -7,7 +7,6 @@ prune docs
77
prune examples
88
prune tests
99
prune developer
10-
prune .tox
1110

1211
exclude .codecov.yml
1312
exclude .gitattributes

README.rst

Lines changed: 19 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -5,7 +5,25 @@ Scatterkit
55

66
.. inclusion-readme-intro-start
77
8-
Scatterkit does SAXS analysis of molecular dynamics simulations.
8+
**Scatterkit** is an object-oriented python toolkit for analysing scattering of
9+
fluids from molecular simulations. Combined with MDAnalysis_,
10+
Scatterkit can be used to extract X-ray scattering data from trajectory files,
11+
including LAMMPS, GROMACS, CHARMM or NAMD data. Scatterkit is open source and is
12+
released under the GNU general public license v3.0.
13+
14+
Scatterkit is a tool for beginners of molecular simulations with no prior Python experience.
15+
For these users Scatterkit provides a descriptive command line interface. Also experienced
16+
users can use the Python API for their day to day analysis.
17+
18+
Scatterkit is maintained by the MAICoS developer team.
19+
Keep up to date with Scatterkit news by following us on Twitter_. If you find an issue, you
20+
can report it on GitHub_. You can also join the developer team on Discord_ to discuss
21+
possible improvements and usages of Scatterkit.
22+
23+
.. _`MDAnalysis`: https://www.mdanalysis.org
24+
.. _`Twitter`: https://twitter.com/maicos_analysis
25+
.. _`GitHub`: https://github.com/maicos-devel/scatterkit
26+
.. _`Discord`: https://discord.gg/mnrEQWVAed
927

1028
.. inclusion-readme-intro-end
1129

src/scatterkit/__init__.py

Lines changed: 2 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -5,13 +5,9 @@
55
from ._version import get_versions
66
from .saxs import Saxs
77

8-
__authors__ = "MAICoS Developer Team"
9-
#: Version information for MAICoS, following :pep:`440`
8+
#: Version information for Scatterkit, following :pep:`440`
109
#: and `semantic versioning <http://semver.org/>`_.
1110
__version__ = get_versions()["version"]
1211
del get_versions
1312

14-
15-
__all__ = [
16-
"Saxs",
17-
]
13+
__all__ = ["Saxs"]

0 commit comments

Comments
 (0)