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Hi i am pretty new to using your library and i have been playing around with it, this might be a dumb question but i couldn't see how i could do or have an objective and that objective be maximized or…
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# Expected Behavior
When running the attached code it fails for a system solvated with a water model with a virtual site but works fine for one without.
# Current Behavior
The following er…
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At the moment the length of the simulation is not exposed to the user - it is hidden in the Gromacs `.mdp` parameter files (as `nsteps` variable) for both the minimisation and production runs.
We s…
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Trying to figure out how to reproduce https://bugs.chromium.org/p/oss-fuzz/issues/detail?id=28525, I noticed that the testcase there wasn't minimized so I ran the minimizer by pressing the "Redo" butt…
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i guess you need to enforce unique names in the parameters, but can it be handled differently?
in a notebook, it's really annoying to see NameAlreadyTakenError's all over the place.
maybe fetch from…
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In unbound.conf, I set
use-syslog: yes
verbosity: 3
log-queries: yes
\# logfile: /dev/null --> comment out
In docker-compose.yml I put network_mode: "host"
Still, I see no unbound log in …
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**Describe the bug**
From version 0.8.1 of the toolkit the `sigma` parameter is incorrectly calculated as `rmin_half / 2 ** (1/6)` when it should be computed as `2 * rmin_half / 2 ** (1/6)`, i.e. i…
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Hey!
First of, I'm a newbie. And while alphafold_casp13 was running on my Linux, I was wondering if I could do that on Windows as well.
If yes, what changes do I have to do on the source files. Is…
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I tried to couple the minimisation with GPAW and noticed the force criterion is rather high for volume relaxations:
```
minm = job.create_job(pr.job_type.ScipyMinimizer, "test_rel")
minm.input.ion…
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[My related Stack Overflow question](https://stackoverflow.com/questions/57615235/scipy-optimize-raises-valueerror-despite-x0-being-within-bounds), unanswered
Hi, I have been running into a rec…