Ali-Tehrani
Ali-Tehrani
**Is your feature request related to a problem? Please describe.** I would like a way of specifying the spherical order when evaluating basis-functions or integrals. For example, IOData specifies the...
## Description This pull-request is regarding topology/critical.py, a critical point finder class of any scalar function. The tests in topology/test/test_critical.py were commented out. Here, I fixed up the tests in...
The most recent merged [pull-request](https://github.com/theochem/iodata/pull/301) causes 165 tests to fail in Github [Actions](https://github.com/theochem/iodata/actions/runs/7161627372/job/19497490702#step:6:9878) for various python systems. The following error is obtained for the vast majority of them: ```python def...
This issue fixed the ruff errors. I left it as a pull-request in case it might mess up with merging with other pull-requests. It is also meant to test github...
## Description - Added my own approach of finding critical points that is significantly faster than the current method. - Added an option to use the logarithm of the density...
## Description **Thursday, April 27, 2023: Mostly complete, needs refactoring, some features to be added, in progress** QTAIM is a theory that partitions the electron density based on the gradient...
Create a method inside MolGrid called `get_atomic_property` that takes in a atomic property as an array evaluated on the MolGrid.points and returns another atomic property of that array. This method...
Add logo
Related to #231. This removes the defected logo from the website and adds the new logo to the table of contents, it looks like this:  The...
Promolecular Transformation of a Cubic grid class. This is regarding issue #15. Functionality ---------------- - Transform Cubic Grid in [0,1]^3 to R^3 using promolecular. - Transform individual points. - Integration...
Rather than re-inventing the wheel, Scipy has [interpn](https://docs.scipy.org/doc/scipy/reference/generated/scipy.interpolate.interpn.html) that only works on regular grids (grid axes are orthogonal to coordinate axes) and offers many different kinds of interpolating "linear”, “nearest”,...