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http://blog.ionelmc.ro/2015/07/11/publishing-to-github-pages-from-travis-ci/
ctk3b updated
7 years ago
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Appears to happen stochastically on some of the Travis tests and according to @summeraz happens regularly with larger systems.
Might need to reformulate this as a non-recursive function:
https://gith…
ctk3b updated
7 years ago
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It would be good to be able to use UFF to energy minimize a structure made in mBuild. This of course would require that we validate that UFF works in Foyer.
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Modify Foyer to accept a specific itp file and specific rules.py file (also make it so you can easily define rules in a notebook and pass them to foyer).
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It would be good to just modify the monomers for CH2 and such to be more chemically realistic, i.e., better hydrogen orientation and angles between carbons.
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I'm having trouble building from the master branch on Linux Mint 17.3 due to what appears to be an issue with libav vs ffmpeg. Previous versions built (I think I was in the 4.0 branch at the time). I …
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I am an EasyNetQ user assisting another EasyNetQ user on EasyNetQ/EasyNetQ#522 . The investigation of the issue within EasyNetQ seems clearly to point to the problem that `IModel.Dispose()` blocks if …
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It might be more elegant to have just two rotation commands:
`rotate(compound, thetas)` and `rotate_around_axis(compound, thetas)`
where `thetas` is an array of 3 angles.
ctk3b updated
8 years ago
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If I try to use the translate command I get an issue with numpy.
For example, I tried running
``` python
import mbuild as mb
import random
from mbuild import clone
import numpy as np
class MonoLJ(m…
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For example [this](https://github.com/sallai/mbuild/blob/master/mbuild/tools/parameterize/atomtyper.py#L546) is making a comparison with `all_patterns` which only contains combinations of patterns bas…
ctk3b updated
9 years ago