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Hi,
I have followed the instructions in README to compile and install `QuickVina2-GPU-2-1`.
But when I run the example, it returns:
```
###################################################…
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reported by: @CloudyLex
```
Title:
Rate Constants for Fine-structure Excitations in O–H Collisions with Error Bars
Obtained by Machine Learning
Authors:
Vieira, Daniel; Krems, Roman V.
Affiliati…
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It would be useful to have libecpint available as an easily accessible python package. This would involve writing bindings to the main API.
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Just to be sure, I wanted to ask, if Taco supports functional programming in the following sense:
I have two equations in a loop like for example:
B(i,k)=A(i,j)*D(j,k)
A(i,j) = B(i,k)*C(k,j)
will …
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So there are a few options for generating propellant datasets:
A) We could scrape CEAWeb; but for each Mixture Ratio+exit pressure combination we'd need 60 plus data points (chamber pressure). So a…
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While we ask you to address all of the points raised, the following points need to be substantially worked on:
- [x] Consider the missing references pointed out by Referees 2 and 3 (see below).
- …
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This is a list of tutorials that are missing a workflow, if anybody would like to run this tutorial and extract the workflow from their history afterwards and upload it here, this would be a great hel…
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Hi @Wesserg - After reading your recent publication in Computational Biology and Chemistry, I'm interested in applying SRSFseq to RNA-seq data where I'm expecting clear (but relatively small) differen…
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- [x] pyABC https://github.com/icb-dcm/pyabc
- [x] PTMCMCSampler https://github.com/jellis18/PTMCMCSampler
- [x] ptmpi https://github.com/chris-n-self/ptmpi (blog entry https://chrisdoesscience.word…
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QligFEP automatically generates runCLUSTER.sh within inputfiles. The problem is that generated run.sh always contains:
time **mpirun** -np 32 $qdyn eq1.inp > eq1.log (for example)
which will r…