João M.C. Teixeira

icon indicating a website link https://joaomcteixeira.github.io/ icon indicating an email [email protected]

icon company @zymvol icon location Salamanca icon location Senior software engineer @zymvol. Creator of IDPConformerGenerator (2019/2021) (@julie-forman-kay-lab) Lead developer of HADDOCK3 (2021/2022) (@haddocking).

Results 25 issues of João M.C. Teixeira

example of fixtures

Without going too deep into the matter, I just want to provide an example of `fixtures` so that you can separate the `assert` statements in different test functions. You can...

HADDOCK3 local installation tutorial

:construction: Writing the HADDOCK3 local installation and usage tutorial following the guidelines written for HADDOCK2.4. Specific `TODO` tasks are highlighted in the file with `

updates disvis tutorial page

2 comment

This PR corrects DisVis tutorial regarding the swapping of the structure names (PRE5 and PUP2). This change does not affect the overall message of the tutorial, but it improves the...

bug

Optional arguments in Analysis classes that are not needed to be converted to CLI

1 comment

refact on test_cli.py

There is a severe coupling here. It is okay for now. Maybe we leave it for some exercise. _Originally posted by @joaomcteixeira in https://github.com/MDAnalysis/mdacli/pull/41#r640550221_

refactor