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**Submitting author:** @sntioudis (Stavros Ntioudis)
**Repository:** https://github.com/sntioudis/papreca
**Branch with paper.md** (empty if default branch):
**Version:** v1.0.1
**Editor:** @srmnitc
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Comment below with questions or thoughts about the reading for [this week's workshop](https://github.com/uchicago-computation-workshop/Winter2020/tree/master/01-09_Boudourides).
Please make your co…
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Hi, I am trying to install DFTB+ with mpich via `conda` on the Ubuntu 22.04 OS.
Here are my commands. I first create an new environment, named ‘’science‘’
```python
conda create -n scienv python=…
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Aim to achieve it within GPUMD-v3.9.
References:
* Tuckerman, Statistical Mechanics: Theory and Molecular Simulation (Oxford Graduate Texts)
* Christophe Chipot and Andrew Pohorille, Free Ener…
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**Describe the bug**
I am attempting to compile DFTB+ under the following conditions:
- On an HPC cluster
- Slurm 23.02.2
- OpenMPI 4.1.2 with MPI1 compatibility
- MPI and OMP enabled
- ELSI (2…
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**Submitting author:** @samwaseda (Osamu Waseda)
**Repository:** https://github.com/samwaseda/mamonca
**Branch with paper.md** (empty if default branch): joss-paper
**Version:** v.0.0.7
**Editor:** @k…
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Hello!
I am trying to compile Plumed 2.9.0 with Libtorch CPU, but I am getting errors. No matter what I try, I get this message in the logs:
> checking libtorch without extra libs... no
>checki…
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**Submitting author:** @AndresRTejedor (Andrés R. Tejedor)
**Repository:** https://github.com/AndresRTejedor/Mold
**Branch with paper.md** (empty if default branch): joss
**Version:** LAMMPS 2023
**Ed…
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Hello molearn team,
Please find some comments below regarding your manuscript submitted to JOSS.
## Statement of Need
On lines 21-22, I'd clarify that MD simulations offer an _approximation_ …
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**Submitting author:** @jfaraudo (JORDI FARAUDO)
**Repository:** https://github.com/soft-matter-theory-at-icmab-csic/chitin_builder
**Branch with paper.md** (empty if default branch):
**Version:** 1.…