Commits · 5eeb60630a21a9d54540be71b5493645e4b440ee · schwede / openstructure

Feb 26, 2020
- Fixed Jupyter in the Sungularity container · 5eeb6063
  Bienchen authored 5 years ago
  
  5eeb6063
Feb 25, 2020
- Put SIngularity under bump_version.py control · 74704c02
  Bienchen authored 5 years ago
  
  74704c02
- Updated the Singularity README.md · 6fa44c03
  Bienchen authored 5 years ago
  
  6fa44c03
- make sure we're actually looking at a boolean comparison · 86dcab9c
  Studer Gabriel authored 5 years ago
  
  86dcab9c
- Merge with develop · 7ca52518
  Bienchen authored 5 years ago
  
  7ca52518
Feb 24, 2020
- SCHWED-4633: Changed installation instructions towards Debian 10. · f5c0be2a
  Bienchen authored 5 years ago
  
  f5c0be2a
- Match the required CMake version to the one in CMakeLists.txt · 04003aa3
  Bienchen authored 5 years ago
  
  04003aa3
Feb 20, 2020
- Update GUI part of docker README.rst · 3d6d8233
  Gerardo Tauriello authored 5 years ago
  
  3d6d8233
- SCHWED-4638: Bump version numbers · 3e165475
  Bienchen authored 5 years ago
  
  3e165475
- SCHWED-4635: Updated Singularity documentation & container build instructions · 17810375
  Bienchen authored 5 years ago
  
  17810375
- Clarify doc for CopyResidue functions. · 58a9a88a
  Gerardo Tauriello authored 5 years ago
  
  58a9a88a
- SCHWED-4658: mol.alg.CopyResidue can deal with bad backbones now. · 02c266d7
  Gerardo Tauriello authored 5 years ago
  
  This is used in Molck's MapNonStandardResidues which used to fail if there were missing (or unmappable) backbone atoms in modified residues.
  02c266d7
- Fix molck usage text · f882c759
  Gerardo Tauriello authored 5 years ago
  
  f882c759
- SCHWED-4635: Add new compiler flags to container compilation · 172c0fa1
  Bienchen authored 5 years ago
  
  172c0fa1
- SCHWED-4635: Changes to make the container work · 1324c0c4
  Bienchen authored 5 years ago
  
  1324c0c4
Feb 19, 2020
- SCHWED-4657: fix default MolckSettings in molck binary. · ab13e8d4
  Gerardo Tauriello authored 5 years ago
  
  ab13e8d4
- Allow short filenames in molck. · aa65a3cc
  Gerardo Tauriello authored 5 years ago
  
  aa65a3cc
- SCHWED-4634: Updated the CMake call for macOS · f22f3839
  Bienchen authored 5 years ago
  
  f22f3839
- SCHWED-4612: Switch for CMake to toggle GL implementation used by OpenGL · 2aad79ae
  Bienchen authored 5 years ago
  
  2aad79ae
- SCHWED-4612: silence a macOS specific warning about OpenGL deprecation. · 9cc1c326
  Bienchen authored 5 years ago
  
  9cc1c326
Feb 18, 2020
- SCHWED-4512: Tell clang on macOS to ignore unknown GCC warnings · 229e0b46
  Bienchen authored 5 years ago
  
  229e0b46
Feb 17, 2020
- Get rid of unused VAX conversion files. · f621e391
  Gerardo Tauriello authored 5 years ago
  
  Relevant VAX conversion code is in convert.cc.
  f621e391
- Fixe doption name · f2f934e4
  Bienchen authored 5 years ago
  
  f2f934e4
- SCHWED-4612: Set OpenGL GL preferences, new Python module name for sip in... · 1de6649a
  Bienchen authored 5 years ago
  
  SCHWED-4612: Set OpenGL GL preferences, new Python module name for sip in check if sip is installed.
  1de6649a
- SCHWED-4649: Enforce new policy to get rid of -L in CMake calls · 90c9ad16
  Bienchen authored 5 years ago
  
  90c9ad16
Feb 14, 2020
- Adapt new C/ CXX_FLAGS into the CI YAML file · 002d9735
  Bienchen authored 5 years ago
  
  002d9735
Feb 13, 2020
- SCHWED-949: Updated tests for non-standard amino acids. · ad684fdb
  Gerardo Tauriello authored 5 years ago
  
  ad684fdb
- Fix doc typo · 90d766f8
  Gerardo Tauriello authored 5 years ago
  
  90d766f8
- Bum copyright to 2020 · aea78e77
  Bienchen authored 5 years ago
  
  aea78e77
- Fix/clarify use of old legacy doxygen doc · 043e9ad7
  Gerardo Tauriello authored 5 years ago
  
  043e9ad7
- Bump copyright to 2020 · 33624e06
  Bienchen authored 5 years ago
  
  33624e06
Feb 12, 2020
- SCHWED-4612: Remove a message from HHblits bindings test. · 6218e8d3
  Bienchen authored 5 years ago
  
  6218e8d3
- SCHWED-4612: Update CI Yaml file. · e07e29d8
  Bienchen authored 5 years ago
  
  e07e29d8
- SCHWED-4612: Get rid of some Numpy warnings, move from np.matrix to np.array. · f38cb6a8
  Bienchen authored 5 years ago
  
  f38cb6a8
Feb 11, 2020

SCHWED-4612: Get rid of some Numpy warnings, move from np.matrix to np.array,... · 37ab3562

Bienchen authored 5 years ago

SCHWED-4612: Get rid of some Numpy warnings, move from np.matrix to np.array, keeping the matrix variant as deprecated method.

37ab3562

Feb 10, 2020
- SCHWED-4612: Get rid of TMalign compiler warnings · b6c8152d
  Bienchen authored 5 years ago
  
  b6c8152d
- SCHWED-4382: Better logging for HHblits · c663c880
  Bienchen authored 5 years ago
  
  c663c880
- SCHWED-4612: Reduce Numpy compilation warnings · eb2a9384
  Bienchen authored 5 years ago
  
  eb2a9384
Feb 07, 2020
- slightly relax dcd io unit test · ff5e49cd
  Studer Gabriel authored 5 years ago
  
  The reason is that the check just scratches floating point accuracy and occasionally failed on some machines
  ff5e49cd
- remove openmm density plugin which has always been experimental and was never thoroughly tested · cb2f10d8
  Studer Gabriel authored 5 years ago
  
  cb2f10d8