Farnaz Heidar-Zadeh
Farnaz Heidar-Zadeh
The CI workflow's matrix is updated to test all various versions of Python for various operating systems (including windows). Only a subset of these combinations was used before. Is this...
Make it easier for the user to change how a column is parsed. For example, change the units of coordinates from angstrom to bohr.
The Code of Conduct is mentioned in the release paper, so we should add it to the website asap.
A few useful IOp that will ensure that interesting data is in fchk files. IOp(9/11=1) [store CC amplitudes]. Probalby also MP amplitudes and CISD coefficients, but ambiguous (= bad) documentation....
We should set up `codecov` to check the number of lines instead of the percentage.
The `iodata.overlap_helper.py` contains a lot of pre-computed pure/cartesian transformation matrices generated by `horton.tools.harmonics.py`. The `iodata.overlap_helper.py` doesn't seem clear and nice, so I was wondering why we didn't include the functions...
I a bit confused with the generalized Procrustes method. I understand that every matrix has a right-hand-side transformation, but does it needs to be an orthogonal transformation (as implemented)? The...
Actually, why make a permutation matrix (mostly zeros and ones) and multiply by A (cost of O(n^3)). You can directly compute A with permuted rows/columns, then compute the error in...
Renaming
## Steps - [x] Write a good description of what the PR does. - [x] Update documentation - [x] Rebase onto master ## Description Rename some of the modules and...
**Describe the bug** I was integrating density^(1/3) when I noticed that the electron density computed by `evaluate_density` gives a negative, but very small value, for faraway points (e.g. `-2.77765871e-128`). **To...