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Running any of the routines in `packing.py` leads to a Packmol error if using the latest version of Packmol available (version 1!18.013) in the omnia conda channel at the time of this writing. The err…
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I have red your manuscript with great interest and I have several comments and suggestions. I will make separate issues on few important topics that I have in mind, but I will start here by suggesting…
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**[Original report](https://bitbucket.org/glotzer/hoomd-blue/issue/305) by Peter Schwendeman (Bitbucket: [peterschwende](https://bitbucket.org/peterschwende), ).**
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Good day Supercell developers and users,
I am trying to use the .cif of a hydrotalcite, a clay with partial occupancy of Al and Mg in the same site.
However, when I run it with supercell, I get t…
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**Submitting author:** @pdebuyl (Pierre de Buyl)
**Repository:** https://github.com/pdebuyl-lab/tidynamics
**Version:** 0.1.2
**Editor:** @kyleniemeyer
**Reviewers:** @richardjgowers, @malramsay64
*…
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Hard to make changes with the rapid-fire edits, so here are some I'd like to suggest:
Section 3.3.1: There are a few things that confuse me here.
> Traditional discussions of classical statistic…
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@ejmaginn @drroe @jrelliottoh @dcarls0n
Before our manuscript can enter the ASAP production stage, we need to address a few issues.
1) Update the template to the latest version on GitHub
2) Cr…
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From @vtlim in my group; we should add an acknowledgment/contributions spot for her when we fix these:
- [x] p.5, left column, bottom, "The rate coefficient kab..." is not a complete sentence. I th…
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I have been using the new Sequential Monte Carlo sampler for some very hard to sample multidimensional distributions with great success, thanks @hvasbath for that!
Currently the SMC sampler only u…
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I'm running CWL workflows on traditional HPC resources, which require an estimate of how long the job will take. ResourceRequirement lets you specify a number of cores, RAM, and disk space, but not ti…