hongyi-zhao

Hi, See [here](https://github.com/opencv/opencv/issues/17552#issuecomment-643921283). [alalek](https://github.com/alalek) told me that the vtk python wheel created by ` python setup.py bdist_wheel ` doesn't contain the proper files for automatic CMake configuration. How to solve...

python wheel: Fail to run ` twine upload vtk-9.0.20200612-cp38-cp38-linux_x86_64.whl `

2

Hi, I registered my account on pypi and want to upload the vtk python wheel created by me to pypi, but meet the following error: ``` $ twine upload vtk-9.0.20200612-cp38-cp38-linux_x86_64.whl...

Hi, If I use `python setup.py bdist_wheel` to create the python wheel for vtk python apckage, see [here](https://github.com/pypa/wheel/issues/359) for more info on my question for this case.

The differences between VTK Python Wrapper and VTKPythonPackage.

6

Hi, What's the differences between VTK Python Wrapper and VTKPythonPackage? Regards, HY

Some of the packages' version in the reruirements.txt are outdated.

5

Hi, I noticed the pymatgen's version listed in reruirements.txt is 2019.10.16. As we all know, this package is updated with new features very frequently. So the above version is rather...

Read wavefunction from WAVRCAR for some specific purposes.

4

Suppose I would like to achieve the following purposes based on the wavefunction analysis from WAVRCAR: 1. Calculate the topological number based on the exact form of wavefunction, aka, an...

Create the `available_basis_functions` used by lobster.

2

I try to create the [`available_basis_functions`](https://github.com/JaGeo/LobsterPy/issues/306#issuecomment-2194858033) used by lobster as follows: ```python from mendeleev import element def get_available_orbitals(elem): # Obtain the electron configuration of an element. ec = elem.ec.conf #...

### Feature Requested So far, there is no systematic method for doing VASP Convergence Testing. So, it would be nice to add this feature to pymatgen. ### Proposed Solution Maybe...

Add VASP setting for the dftd4 vdW functional.

2

Add VASP setting for the dftd4 vdW functional, as discussed in https://github.com/materialsproject/pymatgen/issues/3889.

ValueError: Missing basis information for POTCAR symbol: Cd_GW. Please provide the basis manually.

3

I tried to create the input files using [this example](https://github.com/JaGeo/LobsterPy/tree/main/examples/Create_inputs_example) for vasp and lobster via lobsterpy as follows, but failed: ```python $ cat create_and_test_potcar.py from pymatgen.io.vasp.inputs import Potcar, PotcarSingle import...