-
**Note: This is a feature addition, not a docs update**
### What should we add?
Here are my suggestions, which I motivate further below:
1. Introduce a configuration option in all executors t…
-
**Submitting author:** @cmcp-group (Yongchul G. Chung)
**Repository:** https://github.com/hjkgrp/SESAMI_web
**Branch with paper.md** (empty if default branch): main
**Version:** v1.0.0
**Editor:** @dh…
-
### What should we add?
## TL;DR
I propose that we:
- phase out the `(Minimum)EigensolverFactory` classes (with their replacement being better documentation/education of users)
- no longer enf…
-
There's been a bunch of interest in using Oceananigans for physical-biogeochemical interaction studies --- problems where systems of reacting tracers that represent either oceanic biological systems, …
-
I am trying to run the High Throughput Molecular Dynamics and Analysis tutorial (https://training.galaxyproject.org/training-material/topics/computational-chemistry/tutorials/htmd-analysis/tutorial.ht…
-
**Describe the bug**
For this particular structure (see Reproduce section and screenshots) the molecule is drawn with the bond spanning 5 atoms - looks like a bug.
**To Reproduce**
```
from rdki…
-
I am trying to run dmrgscf to get CASSCF with DMRG as the active space solver for 9 heavy atoms molecule. While running the code, I am facing several issues. One of which is related to "not finding sh…
-
Thanks for developing such a powerful software, which really benefit the computational chemistry community. I was wondering if it is possible to set logger depending on desired verbosity. To be more s…
-
Hi
I am trying to run the parallel computation with the matlab interface but runs very slow, actually one core model runs even faster.
I followed this [issue](https://github.com/ComputationalThe…
-
Hi,
I've recently noticed the thermochemistry feature and it's a really useful tool, so thank you a lot!
I also saw the
#dump('IR\n')
#dump('Raman\n')
comments, so I would like to ask if we …