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What do we think would be the key features to have in place before releasing to the public/writing an initial paper?
Some things that have already been brought up:
- [x] Fully validated cylinder, …
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Hi @Isurwars.
First off, great work and very useful. Please find my comments and notes while working on the JOSS Review checklist https://github.com/openjournals/joss-reviews/issues/2976.
#### Ins…
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The instructions are fine for the intended initial environment of an AWS instance where everything was setup for you. But, when trying to run these examples on an Ubuntu machine not setup at all, the…
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This issue will collect conclusions from the I/O test.
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I have a few (and different) issues when running the examples that come with the code. For example, in the case of the STO example, I get the following error:
```
#################################…
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***hpc-novice*** is overly generic, and instills confusion: which is more fundamental, ***hpc-intro*** or ***hpc-novice***?
Please rename to reflect the scope of the planned lesson. I suggest ***hp…
tkphd updated
2 years ago
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Is there a possibility to make CrystalExplorer perform intermolecular interaction energies calculation by running TONTO in parallel (multi-core) under Windows 10?
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Description: While using _dump_ in LAMMPS (version 29Aug2024) to output atomic configurations, some output files occasionally contain formatting errors. Specifically, there are instances where:
Spa…
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Hi, I am new to Julia and am trying out parallelization using MPI. However, while installing it, I got some precompilation error that suggests some dependencies on HDF5 are having trouble.
```
(@v1…
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Dear FLARE developers,
Thank you so much for the great development (and the user-friendliness) of the package.
But I have problem when the training set becomes larger, the update of SGP becomes …