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### Prerequisites
- [ ] This was not already reported in the past (duplicate check)
- [X] It does reproduce it with code from main branch (latest unreleased version)
- [X] I include a minimal exa…
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**Describe the bug**
When running generate_hamiltonian() I get that the modified Cholesky calculation goes out of bounds.
**To Reproduce**
Perform UHF in pyscf. Then build AFQMC.
import numpy as…
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Hello, if I want to calculate only the amount of radiation after the transport of a single molecule through the atmosphere. For example, consider only the N2O molecule,The TAPE5 file of LNFL should …
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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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UVA intensity needs to increase by 2.76%
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This is follow up on https://github.com/epam/ketcher/issues/4624
**Steps to Reproduce**
1. Load from file:
OR put on the canvas following configuration:
![image](https://github.com/epam/ketcher…
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The metabolic pathways are very hard to consume when they display all of the small molecules.
It would be better if there was a toggle to "collapse small molecules" so that you could see only the…
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A new version of the `requests` library has been released on pypi - https://pypi.org/project/requests/2.32.1/ . This seems incompatible with the docker molecule plugin. When trying to run `molecule …
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**Describe the bug**
I am currently performing stda-xtb calculations on a large molecule consisting of 875 atoms using xTB version [insert version here]. During the computation, I encountered a segme…