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**TLDR; We will implement 1d ~~rebinning~~ transformation in xgcm and need your input to make this tool as powerful/general as possible**
In the past year and before I have had many discussions her…
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Dear CryoStar authors,
Thank you for your outstanding work and open-source spirit. I followed the documentation at https://byte-research.gitbook.io/cryostar/a-minimal-case to reconstruct atomic str…
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Hello, I am trying to reproduce the results of the "Coarse Graining of Chignolin" section of the paper "TorchMD: A Deep Learning Framework for Molecular Simulations". I didn't have any problem when ru…
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I'm trying to create a coarse-grained model with an all-atom model. When I use the following command for coarse-graining,
`martinize2 -f test_at.pdb -o system.top -x test_cg.pdb -dssp dssp -p back…
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Hi,
I was testing your tool, I just tried the Graph command and the error "MemoryError: Grid" occured. I have a huge graph (approximatively 135000 nodes and more than 400000 edges). I have a lot of …
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**Submitting author:** @junghans (Christoph Junghans)
**Repository:** https://github.com/votca/votca
**Branch with paper.md** (empty if default branch): master
**Version:** v2024.1
**Editor:** @srmnit…
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Well, title explains the issue
[here](https://github.com/envfluids/py2d/tree/SGSlocal/postproce…
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```
-- The CXX compiler identification is Clang 16.0.6
-- Detecting CXX compiler ABI info
-- Detecting CXX compiler ABI info - done
-- Check for working CXX compiler: /usr/local/libexec/ccache/c++…
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**Submitting author:** @bastorer (Benjamin Storer)
**Repository:** https://github.com/husseinaluie/FlowSieve
**Branch with paper.md** (empty if default branch):
**Version:** v3.3.0
**Editor:** @kthyn…