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Feature request: Parallelization of Model Creation

4

I am trying to develop a physics-based model: LJ potential using OpenKIM LJ_ElliottAkerson_2015 and DFT data that runs into 1000s of configuration snapshots with 100s of atoms in each and...

adityakavalur

`pybind11` is only a build dependence, which is specified in project.toml, and should be removed from `install_requires` from `setup.py`

mjwen

Tests fail: cannot import name 'neighlist' from partially initialized module 'kliff.neighbor'

1

**Describe the bug** ``` ===> Testing for py39-kliff-0.4.1 ===> py39-kliff-0.4.1 depends on package: py39-pytest>=7,1 - found ===> py39-kliff-0.4.1 depends on file: /usr/local/bin/python3.9 - found cd /disk-samsung/freebsd-ports/science/py-kliff/work-py39/kliff-0.4.1 && /usr/bin/env XDG_DATA_HOME=/disk-samsung/freebsd-ports/science/py-kliff/work-py39 XDG_CONFIG_HOME=/disk-samsung/freebsd-ports/science/py-kliff/work-py39...

yurivict

**Describe the bug** ```kimpy``` is imported but isn't in ```install_requires```.

yurivict

RMSE analyzer bug

1

**Describe the bug** With the current RMSE analyzer, when one runs it an error occurs in the "_to_numpy" function. The error is on the line with the modification: x[0].detach().numpy() The...

michaelmacisaac

Model training with cross validation

1

Kliff community, I have been developing an NN MLP for SiC and during my MLP development I have modified some of the source code as well as developed some functions...

michaelmacisaac

Issue with .create() method when recreating SiC NN example

9

Good afternoon, I am attempting to develop a Si and a C potential using some SiC VASP data I have collected. My VASP data included ab initio molecular dynamics runs...

michaelmacisaac

How to write the SiC trained model to a KIM model in your example?

8

In your example of SiC model, how can I write the trained model_si and model_c to a KIM model for MD simulations ? Does the model.write_kim_model() function still work? And...

ChesterCs-thu

Increased Descriptor selection

1

Hi! Based on section 3.3 of 'Kliff a ... interatomic potentials,' adding more descriptors is being explored. I am wondering what descriptors are being considered? I am specifically wanting to...

michaelmacisaac

Please add 'test_requires' to setup.py

4

tests fail with: ``` ImportError: Failed to import test module: calculator_torch ... ImportError: Failed to import test module: linear_regression ... ImportError: Failed to import test module: model_torch ... ImportError: Failed...

yurivict