- 27 Jan, 2022 3 commits
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Studer Gabriel authored
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Studer Gabriel authored
2.3.1 is a bugfix release and we didnt push a container for 2.3.1 as it is not affected
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Studer Gabriel authored
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- 26 Jan, 2022 3 commits
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Studer Gabriel authored
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Studer Gabriel authored
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B13nch3n authored
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- 25 Jan, 2022 2 commits
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Studer Gabriel authored
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B13nch3n authored
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- 24 Jan, 2022 2 commits
- 20 Jan, 2022 2 commits
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Studer Gabriel authored
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Studer Gabriel authored
Calling the PythonInterpreter constructor set up some Python objects via Boost Python before Python was properly initialized. This caused a segfault in _PyObject_GC_Malloc in Python. Not sure what finally triggered that segfault. Different Boost version? Different Python version? Different compiler? Bruce Lee beating up Chuck Norris? https://youtu.be/HFm2L03AetU
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- 19 Jan, 2022 1 commit
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Studer Gabriel authored
OpenMM 7.7 checks for realistic parametrisation, e.g. that an angle between three particles is in range [0, pi]. In the unit tests we just set random values for testing that were outside that range. This triggered an OpenMM error. The test values have been adapted accordingly.
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- 02 Dec, 2021 1 commit
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Studer Gabriel authored
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- 29 Nov, 2021 1 commit
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Bienchen authored
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- 22 Nov, 2021 3 commits
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Studer Gabriel authored
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Studer Gabriel authored
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Studer Gabriel authored
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- 21 Nov, 2021 1 commit
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Studer Gabriel authored
Support for DSSP 4.0 (https://github.com/PDB-REDO/dssp) has been enabled in commit da57a1f6. This worked if CLIBD_MON env var points to some CCP4 related compound library. In the example of dssp shipped with Debian bullseye, that's not the case. The observation there: It works if applied on a PDB file downloaded from RCSB with all bells and whistles but it doesn't work if only the fix from the above commit is applied. As OpenStructure implements all functionality from DSSP (secondary structure and solvent accessibility), the binding to an external program has been deprecated. dssp.AssignDSSP still exists, but mimics the old behaviour using OpenStructure internal implementations.
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- 19 Nov, 2021 3 commits
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Studer Gabriel authored
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Studer Gabriel authored
in newer matplotlib versions (>=3.5) this will fail and fall back to base kwarg
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Studer Gabriel authored
blastall is legacy
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- 17 Nov, 2021 3 commits
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Studer Gabriel authored
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Studer Gabriel authored
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Studer Gabriel authored
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- 26 Oct, 2021 4 commits
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Studer Gabriel authored
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Studer Gabriel authored
Versions are updated to what the mighty Schwede lab uses in production
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Studer Gabriel authored
Compilation was broken for years when IMG has been disabled. IMG is now always built.
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Studer Gabriel authored
If fault_tolerant is enabled, it might happily read a cif file as PDB file. As a consequence, there are no residues in the returned entity.
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- 16 Sep, 2021 5 commits
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Studer Gabriel authored
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Studer Gabriel authored
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Studer Gabriel authored
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Studer Gabriel authored
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Studer Gabriel authored
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- 15 Sep, 2021 2 commits
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Studer Gabriel authored
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Studer Gabriel authored
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- 18 Aug, 2021 2 commits
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Studer Gabriel authored
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Studer Gabriel authored
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- 30 Jul, 2021 1 commit
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Studer Gabriel authored
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- 15 Jul, 2021 1 commit
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Bienchen authored
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