Egor Marin
Egor Marin
Hi everyone, as mentioned in #14 , I've added a command line interface to standartization from SMILES strings (namely, from input files containing SMILES as their first column). Also, I...
Fixes #4158 ~~Also fixes # 4259 as a check in `AnalysisBase.run()`~~ no it doesn't, I'll do another PR that does that. ~~Related to #4158, does not help f-i-x-i-n-g (cudos to...
Feature/dssp
Fixes #1612 Changes made in this Pull Request: - introduces `MDAnalysis.analysis.dssp.DSSP` class for secondary structure analysis, using code implemented in `pydssp` package available for secondary structure annotation - adds tests...
## Motivation ## This project focuses on improving MDAnalysis speed and scalability. I am planning to implement a parallel backend for the MDAnalysis library. The backend is supposed to be...
## Expected behavior ## I want to install full MDAnalysis package from `dask-0` branch on macOS laptop. ## Actual behavior ## I get following log: ``` ❯ uv pip install...
## Is your feature request related to a problem? ## When contributing to MDAnalysis via fork-commit-pullrequest pipeline, I often see a codecov-related failure on CI/CD, while all the tests run...
Hi everyone, I'm struggling with creating a playbook that would install both control and execution nodes. Whatever I do, I end up with multiple nodes where each of them is...
Hi everyone, I installed modelangelo on our server (as described in README), and noticed that Ca building took ~5 hours, and GPU utilization was 0 at that time. After that,...
Hi everyone, sorry to bother you again -- I wonder how I could actually write an mmcif file, given e.g. a list of atom names + residue names + coordinates?...
Fixes #4259 Changes made in this Pull Request: - remove `parallelizable` argument of `NoJump` transformation to avoid accidentally passing `parallelizable=True` PR Checklist ------------ - [x] Tests? - [x] Docs? -...