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I'm not sure where the best place to discuss Optim is so I'll post this here.
In my field, computational chemistry, it is common to enforce a maximum step size constraint at each optimization step, w…
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I'm running into an error with this code:
``` python
# Generate ffxml file contents for parmchk-generated frcmod output.
leaprc = StringIO("parm = loadamberparams gaff.dat")
import parmed…
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It appears that when the load_pdb_rcsb() executes it does not grab the bfactor data from the pdb file. When I run the following python code the bf array is zero when in fact it should have values (see…
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@ocefpaf, I know you don't have time to work on pyCO2 on your own. God knows where you even find the time to do everything you already do!
I wanted to ask if an offer to help out would make a differe…
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Methylation would be nice if it were added. More tools are coming up in that area now.
`Error: Invalid value for "--category": invalid choice: Methylation. (choose from Assembly, ChIP-seq, Combinator…
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Hi @Luthaf , I'm a developer of python packages for computational chemistry and, just like you I was looking into julia and rust for high performance candidates for some tasks (such as molecular simul…
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Can you remove the brain image? (or is that image imposed by jcubed)?
Can shorten the text to
The University of Pittsburgh has one of the largest groups of researchers engaged in Theoretical &
Compu…
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Hi Kyle --
Can we please make this error message more informative?
Thanks,
##
Nathan Baker
Laboratory Fellow
Computational and Statistical Analytics Division
Pacific Northwest National Laboratory
…
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Mainly DataCite ones
DataCite Case Study: [ForestPlots.net at the University of Leeds](http://www.bl.uk/aboutus/stratpolprog/digi/datasets/ForestPlot_CaseStudy_ForBL.pdf)
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本周不安排具体的话题讨论.
但是希望大家简略地扫扫 Issue 22 的剩余内容以及 Issue 20 / 21.
由于Issue 20 / 21 的可选话题都不是很多,计划合在一起进行调查.
同时也给Issue 22的最后一个未讨论话题留个选择的机会.
调查计划在本次线上讨论之后开始.
关于讨论内容,由于我们目前逆着Issue发布的顺序向前阅读,难免有些过时的东西,
所以鼓励大家在讨论的时…