WIP: Implementing py make top

rinikerlab / PyGromosTools

This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.

https://rinikerlab.github.io/PyGromosTools/

MIT License

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WIP: Implementing py make top #232

Closed RiesBen closed 2 years ago

RiesBen commented 2 years ago

Description

This branch implements make_top in python, so it can be directly used with PyGromosTools. To check the code development, check the jnb: examples/dev/implementing_makeTop.ipynb

The used top to compare, can be retrieved from the gromos tutorial.

@MTLehner sorry I could not resist starting it ;)

lgtm-com[bot] commented 2 years ago

This pull request introduces 3 alerts and fixes 16 when merging 18ed75995b97390a7869ce188d4be62258942c67 into f72f057858b9381fea7cc6f3083174bdcde5f02a - view on LGTM.com

new alerts:

3 for Unused import

fixed alerts:

7 for Unused local variable
6 for Unused import
3 for 'import *' may pollute namespace