Darren Curtis
Darren Curtis
**Is your feature request related to a problem? Please describe.** We would like to add PyGBe to APBS to provide a new solver for scientific users **Describe the solution you'd...
The dictionaries produced cannot be converted to JSON correctly because they sub-keys are integers instead of strings.
There have been updates over the years to the solvers and their data dictionaries that define keywords. These have gotten out of sync with the examples. Some examples have been...
**Is your feature request related to a problem? Please describe.** The existing C code to parse the APBS input files is very cryptic. **Describe the solution you'd like** Replace the...
See comment about eventually replacing sphere routine with https://github.com/Electrostatics/osmolytes/blob/f8ac99827ba199b359ccf141b604a2b7362f9dbf/osmolytes/sasa.py#L31
The Appveyor file (https://github.com/Electrostatics/apbs/blob/master/appveyor.yml) and Github Actions file (https://github.com/Electrostatics/apbs/blob/master/.github/workflows/build.yml) need to be fixed so that pybind11 doesn't crash the builds.
**Describe the bug** Numpy may be a better way to implement the Euclidean distance .
**Is your feature request related to a problem? Please describe.** Please convert the tools/* to Python3 **Describe the solution you'd like** Replace as much C code with Python as possible
We were too eager to implement fstrings and went too far. The correct way to implement strings in logging functions is to use the lazy % formatting.
We can use CIF files as input to PDB2PQR but how do we handle the atom charge and radii? Using the [mmcif_pdbx package](https://github.com/Electrostatics/mmcif_pdbx), we can load PDB (atom_site) data from...