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The idea is to converge on definition of these words according to our respective scientific domains. At this point it is not even sure that all words are relevant to all domains and this may also depe…
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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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Hej!
Could you please specify on how to cite the EBCC package, especially regarding implementations of the DCSD and BDCD methods?
Thank you in advance!
With best regards,
Victor
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Reviewer `#3` (Remarks to the Author):
In Table 6, why are the computational domains chosen as cubics for all proteins for APBS? It is unfair for APBS in terms of efficiency.
In Table 7, solvat…
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Hii
While running the Snakemake pipeline, the script stops at
INFO 2021-09-12 23:40:09 BarcodeListRetrieval Looking for the top 5000 cell barcodes
INFO 2021-09-12 23:40:09 BarcodeL…
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# Project/paper title:
## description:
edit with description
## participants
- name [@DerSchmelling](https://twitter.com/derschmelling)
## resources
**github URL:**
if a #ReproHack pa…
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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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To help ensure that people are providing all the information required with a forcefield (e.g., Original source, who created it, etc.) it might be worth it to create what is basically just an XML vers…
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**Problem:**
OSSU is growing, developing, and maintaining several degree programs that all require the same basic skills; the courses required to build these skills should be packaged into an "OSSU F…
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### What new feature would you like to see?
We want to perform a simple workflow with Quacc:
- Generate structures.
- Do a simple loop in a sub-flow to run them all.
- Collect results.
It see…