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Hello, I have been trying to geometry optimize >100 dimer pairs of organic molecules. I have a 60% success rate. I am struggling with the 40% that fail. I have tried using second order convergence and…
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The following error results when running the code sample that follows. Run with `two_qubit_reduction=False` on the convertor and it works fine. I think the problem is more likely in the code in Terra,…
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## Overview
I found that adding an OpenMP collapse directive reduced the FlexChem runtime by 12% (with 20 threads) to 32% (with 50 threads). [GEOS-Chem version 12.9.2, Intel 19.0.5 compiler] I suspec…
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So, if I want to make a run go faster, can I increase the memory per core for main.bash (e.g. from 4G to 6G)? Would doing that make everyone else's runs slower?!
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Here's the reproducible:
```
In [3]: m = Chem.MolFromSmarts('C-[N,O]')
...: d2d = Draw.MolDraw2DSVG(250,200)
...: d2d.DrawMolecule(m)
-------------------------------------------------------…
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**Describe the bug**
It seems like I'm able to trigger a non-converging scf from time to time (maybe every 50 runs).
**Describe settings used**
With the following Dockerfile, on an Ubuntu 18.…
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## Issue Description
It occurs to me that the classes in LibChemist are going to serve as the main input classes to many of the modules, hence we'll need to be able to access and manipulate them fr…
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### Team Name:
geflo
### Project Description:
geflo is a program & cli to aid those in decentralized cognitive research. It consists of 2 main components:
1) Model: a multi class variation…
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**Submitting author:** @WilkAndy (Andy Wilkins)
**Repository:** https://github.com/idaholab/moose
**Version:** Snapshop 21-November-14
**Editor:** @jedbrown
**Reviewers:** @smolins, @volpatto
**Ar…
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Hi everyone at the galaxy project!
It looks really nice and haven't really looked at it in more detail yet, so apologies if my questions is redundant and answered somewhere in the documentation. I …