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### Team Name:
BladeRunner
### Project Description:
One of the most challenging and important tasks in chemistry is finding the stable geometry of molecules. Classically the problem is comp…
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```/tmp/mopac/src/PARAM/getpar.F90:246:0:
246 | text = koment(1:i)
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Warning: '?'�'?'__builtin_memcpy'?'�'?' reading 240 bytes from a region of size 120
[-Wstringop-overflow=]…
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Hi, long time no speak, I hope all is well!!!
I am having an issue with running Energy Model Calculation B3LYP/6-31G(d,p). I keep receiving error calculating wavefunction... There was an error gene…
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### Team Name:
ABOBA
### Project Description:
Quantum chemistry applications of quantum computing have been of great interest recently. A fundamental task for them is to find ground and exc…
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This could possibly be classified as a feature request, but that depends entirely on whether or not what I am looking for 1. Already exists and I just don't know it. and 2. Whether or not it is even p…
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Hi, awesome work! I meet some partly broken protein (with some missing side chain atoms) when dealing with pdb file and I usually use pdbfixer(https://github.com/openmm/pdbfixer) or pdb2pqr(https://ww…
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The develop is the main development branch. Since 08/17/2020, all updates in develop will be documented in this issue.
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Dear author,
In the QM9 experiement, you mentioned you were "not provided with an adjacency matrix" and used "the extension of our model from Section 3.3 that infers a soft estimation of the edges.…
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### 🚀 The feature, motivation and pitch
It would be great if some of linear algebra operations can be done in parallel using the `distributed` module.
I am in particular interested in least squares …