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Hello,
I went a bit through past issues and the code, but I can't seem to figure out how to change the configuration file so that mdrun gets called with an mpiexec -n prefix.
Can someone help me…
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Hi,
I don't understand what are the 'a' and **kwargs arguments of decimate_mean.
Have you an real example how to use decimate_mean(a, maxpoints, **kwargs) ?
Cheers,
François-Régis Chalaoux.
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Hi everyone, I was updating the component `mmic_optim_gmx` and I encountered a bug about the hash value in `Molecule` object. This bug is from `from_file()` function, which is an inherent function of …
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In order to solve https://github.com/Becksteinlab/GromacsWrapper/issues/109 we also need numkit as a conda package (conda-forge or bioconda).
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https://github.com/Becksteinlab/GromacsWrapper/blob/017b10a8016532ea39f734759ebc816f9484a3aa/gromacs/cbook.py#L747-L748
fails under Python 3 with a `TypeError`.
- [ ] make Python 2/3 compatible
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Make 0.8.2 release with any bug fixes and docs for installing as a conda package (#109)
- [x] pypi release
- [x] GitHub release (tagged & released)
- [x] bioconda
- [x] announce release (twitte…
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I am running the benzene example and now want to analyze the data:
```
(mdpow38) TCLAPHY-C02DF1NWML87:TRIAL oliver$ mdpow-solvationenergy --solvent water benzene
mdpow : INFO MDPOW 0.7.…
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So I'm trying out a "new user experience" and trying to install this from scratch. So on MacOS there's no conda package for gromacs 2018, so I used brew.
I get this failure:
` def test_set_gmx…
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**Submitting author:** @ArtVoro (Arthur Voronin)
**Repository:** https://github.com/KIT-MBS/pyREX
**Version:** v1.0
**Editor:** @jgostick
**Reviewers:** @janash, @rosecers, @jarvist
**Archive:** 1…
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Final stage of the benzene tutorial outputs errors (after output of values and files). Originally mentioned here: https://github.com/Becksteinlab/MDPOW/issues/126
To fully reproduce:
`conda create…