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  1. Feb 14, 2024
    • Xavier Robin's avatar
      CI: add compound lib · b71935f2
      Xavier Robin authored
      This enables tests that depend on the compound lib.
      
      Squashed commit of the following:
      
      commit b5bbb445
      Author: Xavier Robin <xavier.robin@unibas.ch>
      Date:   Wed Feb 14 15:45:21 2024 +0100
      
          Revert "CI: test a CI failure"
      
          This reverts commit 494222f9.
      
      commit 494222f9
      Author: Xavier Robin <xavier.robin@unibas.ch>
      Date:   Wed Feb 14 15:40:47 2024 +0100
      
          CI: test a CI failure
      
          This worfklow is expected to fail with an error in
          test_ligand_scoring.py_run. If it fails it means the compound lib is
          properly setup.
      
      commit 7d06d517
      Author: Xavier Robin <xavier.robin@unibas.ch>
      Date:   Wed Feb 14 15:27:45 2024 +0100
      
          CI: download compounds after first build
      
      commit 89edc43d
      Author: Xavier Robin <xavier.robin@unibas.ch>
      Date:   Wed Feb 14 15:18:25 2024 +0100
      
          CI: use make as documented in the wiki
      
      commit 4f94f46d
      Author: Xavier Robin <xavier.robin@unibas.ch>
      Date:   Wed Feb 14 15:03:45 2024 +0100
      
          CI: try to download and build a compound lib
      
      commit 5d16d160
      Author: Xavier Robin <xavier.robin@unibas.ch>
      Date:   Wed Feb 14 14:55:55 2024 +0100
      
          CI: try to link the compound lib differently
      
      commit 1e9803eb
      Author: Xavier Robin <xavier.robin@unibas.ch>
      Date:   Wed Feb 14 14:31:07 2024 +0100
      
          CI: try to use the group compound lib
      
          This is likely to fail if we don't have the right mounts...
      b71935f2
    • Xavier Robin's avatar
      test: fix check_resname test · 887f8fda
      Xavier Robin authored
      This test was relying on a "bad" alignment between two essentially
      unrelated chains. This is no longer happening after the replacement of
      GlobalAlign by SemiGlobal in commit ddfa2ab5, and the chains no longer
      align meaningfully. As a result no residue names were mismatching, as
      the representation of the binding site in the model no longer existed.
      
      We removed this assumption and only replace a single residue in the
      entity. This avoids depending on an alignment in this test.
      887f8fda
  2. Feb 13, 2024
  3. Feb 12, 2024
  4. Feb 07, 2024
  5. Feb 06, 2024
  6. Feb 05, 2024
  7. Feb 04, 2024
  8. Feb 03, 2024
    • Studer Gabriel's avatar
      mmcif writer: refactor providing MMCifWriterEntity · dd3c4f5a
      Studer Gabriel authored
      For predictable behaviour, providing MMCifWriterEntity objects has
      the following restrictions now:
      
      - Only allow MMCifWriterEntity of type polymer
      - All chains in ent that are of type polymer must be assigned
        to exactly one of these entity_info objects and must match the SEQRES
        (MMCifWriterEntity::mon_ids)
      - All chain names that are assigned to entity_info must be valid chains
        in ent
      dd3c4f5a
  9. Feb 02, 2024
  10. Feb 01, 2024
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