Remove PDB parser feature #3257
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LGTM, @RudolfWeeber what do you think? |
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Do you thinks we should consider adding more docs/examples on how to use Espresso with MDAnalysis? I'd think a lot of hours and hand-rolled code could be avoided if this was more well known... |
Codecov Report
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## python #3257 +/- ##
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- Coverage 85% 85% -1%
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Files 531 529 -2
Lines 25796 25739 -57
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- Hits 22169 22109 -60
- Misses 3627 3630 +3
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Should this be part of 4.1.1? MDAnalysis is far more reliable than the pdbparser, which would break on the first occurrence of two values not separated by a whitespace (typical cases: large atom ids for ions in PDB frames extracted from Gromacs trajectories, altLoc or iCode fields in protein models). |
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Thats a breaking change in a bugfix release, I think we should refrain from that. |
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bors r=fweik |
3252: Factor out ParticleList r=jngrad a=fweik Follow up on #3251. Description of changes: - Pulling `ParticleList` out of `particle_data.hpp` to get better header disentanglement. 3256: Remove tutorial 10 and unused LaTeX files r=fweik a=jngrad Closes #3211 Description of changes: - removed tutorial 10 - removed unused LaTeX preambles 3257: Remove PDB parser feature r=fweik a=jngrad The consensus offline at the ICP and online in #1441 is to drop support of the PDB parser feature in favor of the dedicated python package MDAnalysis. Co-authored-by: Florian Weik <fweik@icp.uni-stuttgart.de> Co-authored-by: Jean-Noël Grad <jgrad@icp.uni-stuttgart.de>
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bors r- |
Canceled |
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bors r=fweik |
3252: Factor out ParticleList r=jngrad a=fweik Follow up on #3251. Description of changes: - Pulling `ParticleList` out of `particle_data.hpp` to get better header disentanglement. 3256: Remove tutorial 10 and unused LaTeX files r=fweik a=jngrad Closes #3211 Description of changes: - removed tutorial 10 - removed unused LaTeX preambles 3257: Remove PDB parser feature r=fweik a=jngrad The consensus offline at the ICP and online in #1441 is to drop support of the PDB parser feature in favor of the dedicated python package MDAnalysis. Co-authored-by: Florian Weik <fweik@icp.uni-stuttgart.de> Co-authored-by: Jean-Noël Grad <jgrad@icp.uni-stuttgart.de>
Build succeeded |
The consensus offline at the ICP and online in #1441 is to drop support of the PDB parser feature in favor of the dedicated python package MDAnalysis.