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Dear Samuel,
I have been very interested in your research regarding "force rdf" calculations and implemented my own version to postprocess reaction properties from AIMD simultions in VASP. Your code …
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I am using BLIS for neural networks on embedded platforms (mostly ARMv8a), and I would like to reap the potential memory savings as well as possibly some speedups from running with half-precision floa…
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**书名** | **作者** | **出版社** | **索书号** | **出版日期** | **版本** |--
--|--|--|--|--|--|--
| A book on C : programming in C [(目录和简介)](http://202.120.227.5:8080/harvard/mit_links/mt251.doc) | Al Kelley, Ira …
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If you type babel -H
you get
Open Babel converts chemical structures from one file format to another
Usage: babel [Options]
Each spec can be a file whose extension decides the format.
Optio…
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> TL;DR: Let's make cclib closer to a compiler and improve [separation of concerns](https://en.wikipedia.org/wiki/Separation_of_concerns) in the process!
> This is *not* an Abril's fool joke.
In m…
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We know the cleaveage sites into the protein, as explained here.
> SARS-CoV-2 Cell Entry Depends on ACE2 and TMPRSS2 and Is Blocked by a Clinically Proven Protease Inhibitor
Published on Cell, …
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Steps to reproduce in production (done on 78a5ea1):
1. Take an F2010 run script (e.g., [this](https://github.com/E3SM-Project/SimulationScripts/blob/master/archive/CoupledGroup/v3_dev/run.20230620.v3…
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Is anybody working with SLURM implementation of openmopac for using clusters (boost + openmpi support)
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1.) Current design does not contain College
Add a college field to filter the list of degree programs that will show under the degree program field (autocomplete)
2.) Current design has no uniform…
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Is this function used to build the electron density matrix \psi?
In the paper doi: 10.1063/5.0104536 \psi is described as \psi = \sqrt{4\pi} q_i in equation(5),
but this function generate \psi by …