ExcitedStates/qfit-3.0: qFit version 3.2.2

What's Changed

• Fix CI after master-to-main switch by @blake-riley in https://github.com/ExcitedStates/qfit-3.0/pull/162
• Update README.md by @ashrayar in https://github.com/ExcitedStates/qfit-3.0/pull/161
• Update README in main by @blake-riley in https://github.com/ExcitedStates/qfit-3.0/pull/163
• Analysis script updates by @stephaniewankowicz in https://github.com/ExcitedStates/qfit-3.0/pull/168
• a post refine script that works! by @stephaniewankowicz in https://github.com/ExcitedStates/qfit-3.0/pull/169
• Improve README for M1 Macs by @blake-riley in https://github.com/ExcitedStates/qfit-3.0/pull/174
• Make sure the user provides a resolution value if the input map is in MRC/CCP4 or MAP formats by @ashrayar in https://github.com/ExcitedStates/qfit-3.0/pull/180
• Unify all QFitOptions classes into a single class by @ss199514 in https://github.com/ExcitedStates/qfit-3.0/pull/178
• Fixing large maps being able to be fed into qFit Protein without crashing by @stephaniewankowicz in https://github.com/ExcitedStates/qfit-3.0/pull/176
• If options.nproc is 1, run QFitRotamericResidue job in MainProcess by @blake-riley in https://github.com/ExcitedStates/qfit-3.0/pull/185
• 179 qfit protein outputting duplicate hetatms by @blake-riley in https://github.com/ExcitedStates/qfit-3.0/pull/186
• Clarify warning about AttributeError at Cβ by @blake-riley in https://github.com/ExcitedStates/qfit-3.0/pull/187
• Fixed X-ray data labels search and changed how phenix refinement parameters are given in post qfit refinement xray script by @ashrayar in https://github.com/ExcitedStates/qfit-3.0/pull/188
• Fix multiconformer_model.pdb not found error when it is actually present by @blake-riley in https://github.com/ExcitedStates/qfit-3.0/pull/196
• 189 delete qfit combine qfit ppidesign qfit segment and other entrypoints that dont work by @ashrayar in https://github.com/ExcitedStates/qfit-3.0/pull/197
• Fix post analysis script typos by @stephaniewankowicz in https://github.com/ExcitedStates/qfit-3.0/pull/193
• Better error message map/model are in the incorrect order upon input. by @stephaniewankowicz in https://github.com/ExcitedStates/qfit-3.0/pull/192
• Small patch fixes by @stephaniewankowicz in https://github.com/ExcitedStates/qfit-3.0/pull/195
• removing lines by @stephaniewankowicz in https://github.com/ExcitedStates/qfit-3.0/pull/201
• If a residue-sampling checkpoint exists, don't add it to the list of residues to be sampled by @blake-riley in https://github.com/ExcitedStates/qfit-3.0/pull/211
• Instruct users to install qFit from main branch code by @blake-riley in https://github.com/ExcitedStates/qfit-3.0/pull/212
• Rewrite XMap.extract() for 500x speed boost by @blake-riley in https://github.com/ExcitedStates/qfit-3.0/pull/214
• Fix non-convex objective errors by selectively deleting conformers by @blake-riley in https://github.com/ExcitedStates/qfit-3.0/pull/213
• Delete SpaceGroups.py by @stephaniewankowicz in https://github.com/ExcitedStates/qfit-3.0/pull/218
• Improved error message: unknown file type error in qfit residue by @stephaniewankowicz in https://github.com/ExcitedStates/qfit-3.0/pull/220
• Refine script: output names and riding hydrogens by @stephaniewankowicz in https://github.com/ExcitedStates/qfit-3.0/pull/221
• 226 create test to read in and write out map file by @stephaniewankowicz in https://github.com/ExcitedStates/qfit-3.0/pull/228
• 227 Building tests for a variety of SG by @ss199514 in https://github.com/ExcitedStates/qfit-3.0/pull/229
• 224 create a test to read in different model files by @ashrayar in https://github.com/ExcitedStates/qfit-3.0/pull/232
• Change branch: 226 create test to read inwrite out map file by @stephaniewankowicz in https://github.com/ExcitedStates/qfit-3.0/pull/239
• qFit 3.2.2: Merging dev -> main by @stephaniewankowicz in https://github.com/ExcitedStates/qfit-3.0/pull/237
• Update README.md by @stephaniewankowicz in https://github.com/ExcitedStates/qfit-3.0/pull/240

• @ashrayar made their first contribution in https://github.com/ExcitedStates/qfit-3.0/pull/161
• @ss199514 made their first contribution in https://github.com/ExcitedStates/qfit-3.0/pull/178

Full Changelog: https://github.com/ExcitedStates/qfit-3.0/compare/v3.2.1...v3.2.2