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Update dependency gemmi to >=0.5.5, <=0.6.5 #244

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Feb 19, 2024
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@renovate renovate bot commented Feb 17, 2024

Mend Renovate

This PR contains the following updates:

Package Change Age Adoption Passing Confidence
gemmi >=0.5.5, <=0.6.4 -> >=0.5.5, <=0.6.5 age adoption passing confidence

Release Notes

project-gemmi/gemmi (gemmi)

v0.6.5: 0.6.5

Compare Source

Library:

  • gemmi can now be built with zlib-ng, a faster fork of zlib (good for working with large, compressed files)
  • experimental: binary serialization of Structure (contained objects, such as Model, Chain or UnitCell, can also be serialized separately)
  • finalized handling of 5-character monomer names; uses the tilde-hetnam extension (ABCDE~DE) for PDB files
  • when atom names in the coordinate file match previous names (_chem_comp_atom.alt_atom_id) from the monomer library (the names in the CCD and therefore also in the ML change occasionally), print better diagnostic; added function MonLib::update_old_atom_names() to update the names in a Structure
  • topology: fixed handling of two bonds between the same two residues
  • options for handling mmCIF files with incorrect entities (modified add_entity_ids() when called with overwrite=true)
  • added function Intensities::prepare_merged_mtz()
  • a few bug fixes (for instance, in handling of negative residue numbers in the selection syntax)

Python bindings:

  • generating type stubs - see #​293
  • python: cif.Loop.val() has been replaced with __getitem__/__setitem__
  • fixed Mtz.Batch.ints and Mtz.Batch.floats

Program

  • subcommand diff has been renamed to cifdiff
  • subcommand prep has been renamed to crd
  • validate: more options for checking monomer files
  • gemmi-grep: added option --extended-regexp
  • mtz2cif: added column names Iplus/Iminus (used by ccp4i2) to the default conversion spec

Note: this list is meant to show important changes only.


Configuration

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🚦 Automerge: Disabled by config. Please merge this manually once you are satisfied.

Rebasing: Whenever PR becomes conflicted, or you tick the rebase/retry checkbox.

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This PR has been generated by Mend Renovate. View repository job log here.

@renovate renovate bot added the version Version issues label Feb 17, 2024
@JBGreisman JBGreisman merged commit 9fe3dcd into main Feb 19, 2024
6 checks passed
@JBGreisman JBGreisman deleted the renovate/gemmi-0.x branch February 19, 2024 16:26
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