- Jan 26, 2022
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Studer Gabriel authored
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B13nch3n authored
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- Jan 25, 2022
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Studer Gabriel authored
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B13nch3n authored
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- Jan 24, 2022
- Jan 20, 2022
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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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- Jan 19, 2022
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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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- Dec 02, 2021
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Studer Gabriel authored
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- Nov 29, 2021
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Bienchen authored
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- Nov 22, 2021
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Studer Gabriel authored
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Studer Gabriel authored
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- Nov 21, 2021
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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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- Nov 19, 2021
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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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- Nov 17, 2021
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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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- Oct 26, 2021
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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.
- Sep 16, 2021
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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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- Sep 15, 2021
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Studer Gabriel authored
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Studer Gabriel authored
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- Aug 18, 2021
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Studer Gabriel authored
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Studer Gabriel authored
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- Jul 30, 2021
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Studer Gabriel authored
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- Jul 15, 2021
- Jul 01, 2021
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Studer Gabriel authored
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- Jun 30, 2021
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Studer Gabriel authored
QT5 may cause hard to interpret import errors on older Linux kernels: https://bbs.archlinux.org/viewtopic.php?id=232682
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- Jun 17, 2021
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B13nch3n authored
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