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Addresses part of #342
As of now, the icons are of varying colors, legibility, size and stroke (how thick or thin the lines are). To help unify the visual design of the site, I'm thinking of repla…
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- [ Yes] I believe this to be a bug with Open Babel
- [ ] This is a feature request
## Environment Information
Open Babel version: 2.4.1
Operating system and version: Windows 10
## E…
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**Describe the bug**
do concurrent option is failing with older gfortran
[bylaska@arrow13 src]$ gfortran -v
Using built-in specs.
Target: x86_64-redhat-linux
Configured with: ../configure --pre…
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## Describe the bug:
### Expected behavior: ###
I wanted to do a full chemistry simulation in 2 by 2.5-degree resolution in `GEOS-Chem 12.9.2`. I am using AWS, `c5.4xlarge` instance.
### Act…
map06 updated
3 years ago
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Hi,
I'm currently trying to program a molecule generator using the ETKGD module. Unfortunately, I can't find out how to convert the output of it to a list of SMILES. Is this possible, or is there ano…
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Hi support team,
I'm using the v12.9.3 model for the global OH simulation. I have a question. Though GEOS-Chem is predominantly used for simulating tropospheric chemistry, can i use this model to get…
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Hello, I wrote yesterday that the website wasn't working and you fixed it. I think it is broken again can fix it? Thank you.
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**Describe the bug**
I'm getting different GFN2 energies for the same structure in xtb versions 6.2, 6.3.1, 6.4.0. I'm using the precompiled binaries in all cases. Here are the version specifics:
…
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I see some open questions regarding which research is reproducible and which is not. Here are some hypothetical edge cases:
- My code is platform-specific assembler and can be run only on the blue gen…
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At the 8/6/20 gist council, Michael presented a discussion of issues around and various options for date modeling. There was a call for proposals, and those proposals are attached here.