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The qcmol MolSym Molecule:
O 0.00000000 0.00000000 -1.13383568
O 0.00000000 0.00000000 1.13383568
Traceback (most recent call last):
File "run.py", line 64, in…
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As @CSSFrancis pointed out in https://github.com/pyxem/orix/pull/478#issuecomment-2041084910, it may sometimes be simpler to pass a `Phase` with a point group set, rather than extracting the correspon…
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The high-symmetry point labels that Euphonic finds with `get_qpoint_labels` are not always correct. As a partial solution, add an option to the CL tools to use the q-point tuple rather than the high-s…
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Implementation of the response curve UI, i.e. the curve aspect as well as the deadzone. The entire curve rendering aspect needs to be redone as QML handles this differently.
Functionality that needs …
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Since almost all reactor designs are symmetrical, or only a few blocks off from symmetrical, it would be convenient to have this function.
We can have only the most common symmetries like point symm…
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Psi4 seems to be unable to recognize the symmetry of molecules that should be Cs.
Minimal input:
```
molecule {
pubchem:fluoroethane
}
set basis cc-pVDZ
energy('scf')
```
Outpu…
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QuSpin will soon become easy to install
https://github.com/QuSpin/QuSpin/pull/703
We should add some simple methods to convert our operators to their format.
A major thing that should be proto…
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### Is there an existing issue for this?
- [X] I have searched the existing issues
### Problem description
If you try to constrain an endpoint of a line to the middle point of an arc (point in the …
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Symmetry numbers calculated using RMG's `symmetry` package tend to result in incorrect estimations of symmetry numbers. Below is an example of ethane which should have a symmetry number of [6](https:/…
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E.g. O and Oh point groups are identical in `PGsymops.mat`.
from email correspondence with @oliverkjohnson
> The difference is that Oh has 48 symmetry operators (the 24 proper rotations and 24 i…