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No rush on this one! The primary update is the contentEditable fix for atom/leaf nodes (#136), and there's a straightforward workaround in the meantime. This will also fix #86.
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Discovered in [this PR](https://github.com/choderalab/perses/pull/93), investigating further right now to see what the cause is. To be clear, I'm using Python 3.4, not 3.5 as before.
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When running calculations using the `xch_smear` core-hole treatment setting, the `XspectraCrystalWorkChain` excepts during `run_all_xspectra_core`. The offending lines (688-691) are:
```
…
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**Describe the bug**
RDKit fails to sanitize a MOL2 file that contains ammonium/aminium (`N.4` type) and formal charge of the nitrogen(s) in `@UNITY_ATOM_ATTR` record.
**To Reproduce**
```pyt…
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From the available radial integration schemes the Becke one seems to not create a proper integration grid as the number of electrons is overestimated:
````python
from pyscf import dft, gto
mol …
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**Describe the bug**
Invoking `RWMol::setAtomBookmark` implicitly copies an `Atom` pointer and subsequent calls to `RWMol::clearAtomBookmark` can invoke methods on the `Atom` (i.e. to check if the in…
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**Memgraph version**
2.15.0
**Environment**
Docker/Windows 10
**Describe the bug**
Not yet implemented: atom expression
**To Reproduce**
Steps to reproduce the behavior:
Run the followin…
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Currently we have `atom`s, but no element. In general it will be OK, but it creates lots of issues. Mostly it's where the weird Normalizations come from. Should we isolate the concept into two parts: …
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Required by #994.
FYI @Kazadhum .
We are interested in having these two additional opencv methods because they are able to estimate the hand to pattern transforms, which means we could use their…
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**Abstract**
_As part of the v5 Elements release, the ticket #153 was created. To break it into smaller part and allow for more focused discussions, this ticket has been created._
***app bar (pa…