[buster-discuss] New Global Phasing software release (20250717) providing numerous new features, improvements and fixes

[proc-develop]

Dear BUSTER users,

We are pleased to (finally) announce a new release of our software
containing a large number of new features, improvements and fixes
across all packages. A short summary of the Release Notes is given
below, but as always - and especially with the present release,
considering the time elapsed since the previous one - you will find
much more complete and detailed information at

  https://www.globalphasing.com/buster/ReleaseNotes/ReleaseNotes-BUSTER_snapshot_20250717.txt

Here is the summary:

#### For BUSTER and friends:

* New "aB_solmsk" tool to select a bulk solvent model among several
  options, including the model recently added to Gemmi that takes into
  account any partial occupancies at the solvent boundary.

* New tool "aB_phase_from_model" for purely experimental MAD phasing
  of known structures, or element identification from (f',f") values
  at different wavelengths.

* New tool "aB_homit" to simplify the generation of "hydrogen-omit"
  maps for high-resolution structures.

* New interface to automated ligand fitting via a new "rhofit2"
  command invoking completely rewritten initial stages of ligand
  fitting and a post-fitting real-space refinement.

* Improvements to the "fetch_PDB_gemmi" tool so that flipped test-set
  flags are detected and PDB entries without an associated reflection
  data file are supported.

* Summary plots created at the end of "refine" or "aB_autorefine" jobs
  now contain the log-likelihood (LL) outlier plots.


#### For Grade2:

* The Grade2 code has been adapted to provide helper applications that
  enable BUSTER to perform refinements (1) with the MMFF94s force
  field as implemented in RDKit, and (2) using QM via the GFN2-xTB
  method. See the Release Notes for more details and references.

* In order to handle counter-ions in compound libraries, Grade2 now
  supports SMILES string containing a "." to describe e.g. non-covalent mixture or salt.

* This release of Grade2 is built avoiding Anaconda packages in
  response to the 2024 Anaconda Licensing Change announced in
  https://www.datacamp.com/blog/navigating-anaconda-licensing

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Please remember that these highlights are only a condensed summary of
the much more extensive information given in the Release Notes
referred to at the beginning of this announcement, that you are urged
to consult in full.
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     As always, we kindly ask that all support requests and feedback
be sent to our developers' mailing lists:
 
     buster-develop at globalphasing.com

rather than to individual developers.


     With best wishes,

The Global Phasing developers