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**Is your feature request related to a problem? Please describe.**
Both [OETK](https://docs.eyesopen.com/toolkits/python/oechemtk/OEChemClasses/OEAtomBase.html#OEChem::OEAtomBase::GetMapIdx) and [RDK…
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I am working on Auto3D on Linux based workstation to optimize and to generate the 3D structures. I have given a 500 compounds in .smi format. Here i have provided the parameter file which i have used…
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(Moved from cclib/cclib.github.io#2)
Some of the methods were not documented on the SF wiki, and generally the [page with the examples for methods](cclib.github.io/methods.html) will need some atte…
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Hello,
I am using this:
Python 3.8.6
[GCC 10.2.0] on linux
python3 -c "import tensorflow as tf;print(tf.__version__)"
2.7.0
nvcc --version
nvcc: NVIDIA (R) Cuda compiler driver
Copyright (c…
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### Issue Summary
At 100% zoom, sometimes a superscript w/in an msqrt appears to almost be touching the square root bar, depending on the exact equation. For example, this one looked fine:
`x
=…
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**Describe the bug**
I added this to my feeds https://blog.nuclearsecrecy.com/feed
it makes all the feeds' posts to be shown in expanded state.
the second post in that feed messes with UI.
if I …
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HI,
I am new to Moltemplate. I am trying to build a small organic molecule for lammps. I obtained the all_atom_geometry_optimized.lt, In this file it automatically using GROMOS_54A7_ATB which I wan…
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In the FDMNES gui, generating the input file for a compound such as HfO2, where Hf has a charge of Hf4+, the automatic atomic configuration is wrong, leading to FDMNES not running:
```
Atom ! s=0,p…
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something like bit flip
Data degradation is the gradual corruption of computer data due to an accumulation of non-critical failures in a data storage device. The phenomenon is also known as data deca…
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### Summary
Dear all,
I am attempting to assign atomic scalar labels, such as Mulliken spin moments, to each atom in various configurations. However, DeePSPIN is not suitable since it requires …