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Segfaults in `v3.0.2` but not `v3.0.1`
**To Reproduce**
```
2
H₂
H 0 0 0
H 0 0 1
```
`crest geom.xyz --ohess` or `crest geom.xyz --numhess`
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![image](https://github.com/user-attachments/assets/9a12303c-65d5-4249-8c26-0af06e9bc354)
https://tb.plazi.org/GgServer/static/newToday.html
* Biremis ambigua (Cleve) D.G. Mann https://tb.plazi.o…
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Right now we have proofs for qnnen (equinumerosity of rational numbers and natural numbers) via the Schröder–Bernstein theorem (in set.mm), and via the constructive theorem that a mapping with the nat…
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I’m looking for gene prediction alternatives to MetaEuk that are less resource intensive for my VEBA software suite (https://github.com/jolespin/veba). With a cursory glance at the repo, it looks lik…
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The diatomic Clifford code defaults to `compiled = True`, which has the unexpected behavior of not all of the gates being of the form `Z(a) X90 Z(b) X90 Z(c)`.
Should we change the default behavio…
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How should we deal with diatom counts that relate to vague groups ("Cyclotelloid", "Cyclotella.sp." ), and taxa that appear at very low abundances (chooseTaxa-like?)
ewiik updated
7 years ago
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**Describe the bug**
Hi I'm constructing a small molecule library including the H2 and HCl. The hess (or ohess, as well as the thermo submodule) stops working for these diatomic molecules. xtb can ou…
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Thanks for making this nice tool for the community.
I got problems with computing the e3fp fingerprints for diatomic molecules, such as H2, O2 and CO. Here is the corresponding error information
…
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- @clbox ’s changes
- Incidence kinetic energy distribution (couple translational energy distribution to ro-vibrational)
- centre of mass Maxwell-Boltzmann distribution
- arbitrary incidence angles…
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## Unraveling centric diatoms from the Caatinga: Coscinodiscophyceae and Mediophyceae in northwestern Ceará, Brazil
Dataset link: https://www.scielo.br/j/rod/a/nYKdFhZj3Qsvyh4TTrYWDVs/abstract/?lang=…