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DIALS 3.18.2 #58

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  • gltbx: preserve previous behavior if pyopengl is not available
  • gltbx: remove keywords from argument lists in gl_managed.py
  • gltbx: switch OpenGL imports to pyopengl

pafonine and others added 29 commits May 28, 2024 13:57
@pafonine
self._model_input can actually be absent...
970dde9
@olegsobolev
New convenience function with tests
a8b79cc
@phyy-nx
detector_residuals: update for matplotlib api
7d10c26
@dcliebschner
Xtriage: use the word multiplicity instead of redundancy
c462423
@dcliebschner
Reduce2: bugfix with test
127375a
@bkpoon
Update CHANGELOG.rst for 2024.5 release
05bcfc6 
[skip ci]
@dcliebschner
Reduce2: Add test illustrating behavior of grm add_new_bond_restraint…
d5a87e0 
…s_in_place function
@olegsobolev
Remove unused keyword/parameter. Slightly better warning.
c3fc892
@bkpoon
libtbx: add debug info for Windows compilers
5f6c169
@bkpoon
libtbx: add support for VS 2022 v17.10
f73e102
@terwill
Supply hierarchy to model manager in as_model_manager unless crystal_…
b88f7d7 
…symmetry is missing
@terwill
Remove as_pdb_input
51c23a2
@terwill
Remove as_pdb_input
df59536
@terwill
Remove as_pdb_input
34d8c91
@terwill
Add notes that using as_pdb_input changes model very slightly due to …
a2dd8f3 
…rounding
@terwill
Remove as_pdb_input()
117d8d2
@Baharis
Fix count_each's log all expt/img/refl counts when verbose
6b87fc0
@terwill
Remove as_pdb_input
851206e
@olegsobolev
More comprehensive test/illustration of corner-case altloc handling
ac333a4
@Baharis
Fix count_each's log all expt/img/refl counts when verbose 2, pyt…
8160f6b 
…hon2 syntax fix
@Baharis
Fix count_each's log all expt/img/refl counts when verbose 2, nic…
fb32447 
…er fix
@olegsobolev
One more test/example case
bb644c1
@olegsobolev
One more test/example on altloc
d8bc62d
@pafonine
Parse hierarchy differently to allow altlocs
7f4d4e4
@pafonine
Add symetric distance method. Simple. Inefficient. But useful if you …
75a5184 
…want to calculate distance between two sets of atoms and you don't care about labels!
@pafonine
Two methods to fit residues with altlocs: masking and sampling
79f8df7
@pafonine
Fix missing / wrong arg with a test
309ccea
@olegsobolev
pdbtools: use data_manager to output model so it can figure out corre…
4c99c27 
…ct output format. With test. Propagate output_cs parameter.
@olegsobolev
Remove not used, not tested undeveloped function.
870ef04
nwmoriarty and others added 29 commits September 19, 2024 13:48
@nwmoriarty
update
b003e52
@dcliebschner
Towards a general lbfgs minimizer: add a general minimizer class
10caab4
@dcliebschner
Docstrings
85da749
@dcliebschner
Towards a general lbfgs minimizer: add test
3fdbcf6
@bkpoon
Switch to normal dash in docstring
ed70df6
@nwmoriarty
expanded cyclic amino acid classes and set default to True
41294a6
@nwmoriarty
update
0bb7bfe
@nwmoriarty
update
12911b3
@nwmoriarty
make defaults the same as old
d82c251
@nwmoriarty
fixed link_residues test
98fe1eb
@bkpoon
cootbx: make file finding more portable
6a6e55e 
- Works for both development builds and installer builds

[skip ci]
@bkpoon
bootstrap: add AlphaFold repository
6db8021 
[skip ci]
@bkpoon
conda: clean up devenv file fot cctbx dependencies
d7d0138 
[skip ci]
@bkpoon
CI: switch mamba to conda
ee847b8
@bkpoon
libtbx: remove entry point functions
079f2da
@bkpoon
libtbx: remove most distutils imports
b0d9ec8 
- Fixes cctbx#1018 for more general Python 3.12 support
- Three remaining distutils imports remain, but in deprecated code
@bkpoon
conda: add Boost packages and bump minimum Python version
93560d1 
[skip ci]
@bkpoon
CI: update mirror in syntax check
1be1524 
[skip ci]
@bkpoon
boost: add temporary flag for Boost Timer deprecation
f269d4f
@bkpoon
CI: add checkout step
f76dade 
[skip ci]
@bkpoon
conda: add qt-webengine to devenv file
890188d 
[skip ci]
@pafonine
Catch None in arrays supplied to the minimizer
5ca82bb
@bkpoon
Update CHANGELOG.rst for 2024.9 release
c0ef0d7 
[skip ci]
@Anthchirp @DiamondLightSource-build-server
Disable broken test
51c8a60
@ndevenish @DiamondLightSource-build-server
Remove unstable test
e93cb83
@ndevenish @DiamondLightSource-build-server
Remove external data test
c21aa36
@ndevenish @DiamondLightSource-build-server
Disable another failing test
49f0630
@ndevenish @DiamondLightSource-build-server
Disable repeat-failing tests
dfa034d
@DiamondLightSource-build-server
Prepare branch for DIALS 3.22 release
e7c2377
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