Sebastian Ehlert
Sebastian Ehlert
New escape sequence `\e` added to the TOML specification. ```diff \b - backspace (U+0008) \t - tab (U+0009) \n - linefeed (U+000A) \f - form feed (U+000C) \r - carriage...
At the moment the parser will directly create the data structures, instead an intermediate representation could be constructed for mapping the input to an abstract syntax tree which is than...
Building toml-f works with NVHPC 20.7 and 20.9, but the unit tests will fail with a segfault due to the `destroy` type bound procedure in the abstract structure type. Most...
Using the Ubuntu Focal (`ubuntu-20.04`) image and the [`flang` compiler](https://packages.ubuntu.com/source/focal/flang) allows to successfully build toml-f. However, the unit tests still fail. Might be related to the test failure with PGI...
**Is your feature request related to a problem? Please describe.** I'm trying to migrate a website to sphinx and sphinx-panels has been incredible helpful so far to create the bootstrap...
I'm planning to create a QCSchema implementation which can be used easier with compiled languages. But before I set out to reinvent the wheel, does anyone know about an existing...
I looked at the specifications of the QCSchema at https://molssi-qc-schema.readthedocs.io/en/latest/auto_topology.html and noticed that I cannot pass lattice parameters or the systems periodicity with the topology. Are you planning to add...
**Describe the bug** Installation with pip from sdist fails (version 0.3.0). **To Reproduce** Presumably, the directory layout from the git repository is assumed in `setup.py`, but the relevant files are...
Is there a possibility to use the methods implemented in Sparrow with an implicit solvation model, either of the generalized Born type (GBSA, ALPB, ...) or the polarizable continuum type...
Would be useful to also have PM7 available since it would make Sparrow a serious alternative to programs like Mopac.