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### Checklist
- [X] I added a descriptive title
- [X] I searched open reports and couldn't find a duplicate
### What happened?
I am building a c++ module under conda environment with cmake. …
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Per discussion at #30, a SCALE-MS feature of general utility would be a command to obtain a Future for a formatted text object (equivalent to `str.format()`) for which the substitution arguments may b…
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Dear rohskopf,
First of all, thank you very much for open-sourcing the modecode code. It has been very helpful to me. However, I've encountered a few issues during the installation process.
Firs…
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The Travis setup would be simplified and greatly accelerated if we can find conda or apt-get-able packages for all the engines.
ctk3b updated
9 years ago
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### Solution to issue cannot be found in the documentation.
- [x] I checked the documentation.
### Issue
When installing and including `lammps` in a virtual environment from `conda-forge` (using `m…
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sbatch: error: Invalid numeric value "/bin/bash" for --core-spec.
revert 7dfd10873c082e32a5978293db79c7e5c7c4ef2c on branch and then fix
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- [x] Break up cmake file into library and executable (to simplify work of adding multiple executables).
- [ ] Create a test for energy calculations.
- [ ] Build class/template-based i…
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Dear all,
I am trying to compile PyLAT buy running compile.py.
However the command prompt returns following error:
python compile.py
```
Traceback (most recent call last):
File "compile.…
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Add nix packages [here](https://github.com/NixOS/nixpkgs/tree/nixos-unstable/pkgs/applications/science/chemistry)
Most of these packages have conda
- [ ] jarvis-tools
- [ ] alignn
- [ ] quantu…
knc6 updated
7 months ago
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With multiple networks (different random seed at training) calculating the same total energy at each timestep, we could compute a spread (min/max-difference or standard error) of energies which indica…