avogadrolibs
avogadrolibs copied to clipboard
OpenChemistry
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
**Avogadro version:** - Avogadrolibs: 1.98.1 in the nightly built AppImage for Linux, packaged 2024-02-08 22:14, `md5sum` is `d6b0578d68f58a067ff0de74362b2aee Avogadro2.AppImage.zip` - Qt: 5.15.2 **Desktop version:** - OS: Linux Debian 13/trixie, branch...
The latest seems to be fuzztest: https://github.com/google/fuzztest/blob/main/doc/quickstart-cmake.md https://github.com/google/fuzztest/blob/main/doc/use-cases.md I'd suggest adding fuzz tests for all the "native" file formats, e.g: - cjson - cml - xyz - pdb - sdf...
As of July 2024 the PDB file archive will not be offered in MMTF format anymore. Users are strongly encouraged to switch to the [BinaryCIF format](https://github.com/molstar/BinaryCIF), which has been available...
Handling the GUI for testing is tricky, but as seen in #1564 there are issues in the `core` and `io` modules that need more unit testing. Since there are tools...
**Avogadro version: (please complete the following information from the About box):** - Avogadrolibs: 1.99.0 - Qt: 5.15.2 **Desktop version: (please complete the following information):** - OS: Linux AppImage, Windows, macOS...
Many features in Avogadro2 expect to find Python in the path. This would be much easier on Windows if there was a `miniconda` build, for example, for most users. Someone...
**Avogadro version: (please complete the following information from the About box):** - Avogadrolibs: 1.99.0 - Qt: (e.g., 5.9.5) **Desktop version: (please complete the following information):** - OS: FreeBSD 14.0 -...
**Avogadro version: (please complete the following information from the About box):** - Avogadrolibs: 1.99.0 - Qt: 5.15.10 **Desktop version: (please complete the following information):** - OS: Linux - Version debian...
See [this issue](https://github.com/matterhorn103/avo_xtb/issues/2) on the avo_xtb plugin repo, helpfully raised by @Ineluki80. It seems that on Windows, in at least some cases, the Python stdout stream isn't being encoded in...
Developer Certificate of Origin Version 1.1 This is in response to issue #1346 /Continue Modernizing Code’ This commit replaces raw pointers with `std::unique_ptr` for managing the `Mutex` in the `Cube`...
Metadata
Owner
Metadata
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.