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Hi,
I built akrr 2.0.0-1 RPM from the latest commit on github. `akrr setup`, `akrr resource add` and `akrr deploy` work well. But issues arise when running `akrr app add -a nwchem` to add NWChem ap…
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**Submitting author:** @thesketh (Travis Paul Hesketh)
**Repository:** https://github.com/thesketh/pygen-structures
**Version:** v0.2.2
**Editor:** @richardjgowers
**Reviewers:** @dotsdl, @rmeli, @ama…
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Hi,
I want to run Arrow polishing on a Sequel-2 CLR dataset (system is `Linux 3.10.0-862.14.4.el7.x86_64 GNU/Linux / CentOS Linux release 7.7.1908`). The Conda env is set up via Snakemake as part of …
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Hi.
Very fresh user of the library so I might be missing something. I'm looking for a solution to the following use case (also, I'd +1 for a discourse channel to discuss the use of this great libra…
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Hi!
I am new to GEOS-CHEM.
I am using git bash on my windows 10 machine for setting up and running GEOS-CHEM. I am trying to execute **gcCopyRunDirs**. It is constantly throwing this error *"does no…
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from
https://github.com/geneontology/go-ontology/issues/14928
spermidine (and other polyamines)
are defined:
spermidine (CHEBI:16610) is conjugate base of spermidine(3+) (CHEBI:57834)
spermid…
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Hey guys.
As you noticed Marlin FW supports Delta.
However Marlin is not a perfect solution for Delta.
(Marlin has too much code for other types I think.)
so Delta needs more elaborate, easy to …
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Dear Colleagues
I am very much interested in making use of mrchem.
However I cannot compile libgetkw on ubuntu 18-10!
I proceeded as follows.
I cloned MRchem , MRcpp and libgetkw from their …
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Recently, I used mbar method to calculate PMF of one simple system. I have written the mbar code by myself. However, I find my result is almost the same to WHAM, but different from Pymbar.
In …
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Hi Mike,
Would you have time to slap a license onto this repo? Perhaps BSD-3-Clause or LGPL-3.0.
Or only if you want nothing further to do with the repo, you could transfer it to user cdsgroup. …