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I suggest adding topics such as `quantum-chemistry`, `computational-chemistry` in the About section.
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Hi,
I would like thank the author for developing the usefull editor. Fortran is a very popular programming language for the researchers in their scientific researches. So I sincerely request that F…
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**Submitting author:** @aziziph (Maryam Azizi)
**Repository:** https://github.com/nomad-coe/greenX
**Branch with paper.md** (empty if default branch): main
**Version:** V1.0.0
**Editor:** @lucydot
**R…
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cf: https://github.com/RadeonOpenCompute/ROCm/issues/1608
And **please don't close this issue** until we have a clear answer - has polaris support been intentionally dropped from ROCm
after only 6…
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Hello,
I was trying to install psi4 (a computational chemistry package). Mamba failed to produce a working psi4 package but conda succeeded. See below:
conda create -n test1 -c psi4 -c conda-forge…
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**Describe the bug**
Drawing a representation of ferrocene where the bonds to the Fe are represented by dative bonds from the relevant carbon atoms give…
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# Discussion Document
It'd be great to have a chemical JSON format in the RDKit. We're collecting ideas here.
Please include ideas and/or pointers to other attempts at this in the comments below…
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As pointed out in https://github.com/CliMA/Oceananigans.jl/issues/2309 the examples are taking too long to build, which isn't good. One option is already pointed out in https://github.com/CliMA/Oceana…
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When using the 3-21G* basis for an HF-SCF calculation for water, NWChem uses 13 basis functions and therefore obtains 13 MOs. Trouble is, there should be 18 or 19 functions (depending on whether the a…
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There seems to be 3 main uses for this code:
1. Dataset download/cleaning
2. ML stuff
3. Docking stuff
For 1, we could put that in the ML stuff or the docking stuff, but given the separate depen…