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Bump torch from 1.12.0 to 1.12.1

1

Bumps [torch](https://github.com/pytorch/pytorch) from 1.12.0 to 1.12.1. Release notes Sourced from torch's releases. PyTorch 1.12.1 Release, small bug fix release This release is meant to fix the following issues (regressions /...

dependabot[bot]

Bump scikit-learn from 1.1.1 to 1.1.2

1

Bumps [scikit-learn](https://github.com/scikit-learn/scikit-learn) from 1.1.1 to 1.1.2. Release notes Sourced from scikit-learn's releases. scikit-learn 1.1.2 We're happy to announce the 1.1.2 release with several bugfixes: You can see the changelog here:...

dependabot[bot]

ValueError: could not convert string to float: ' command mindist does not exist.\n'

8

Hi developers, I am trying to reproduce some of the results in the paper of _Performance and Cost Assessment of Machine Learning Interatomic Poentials 2020_. I have problems running the...

wilsonnieto

NAN values in NNP training

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Hello! Recently, I encountered a problem of some **NAN values in the first column of the weights.XXX.data** file when NNP training. The following is my NNP training paramaters, "nnp.train(train_structures=train_structures, train_energies=train_energies,...

zhenming-xu

what happens when BOWSR selects parameters corresponding to a structure with isolated atoms.

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The pre-trained MEGNet cannot handle materials with atoms that are isolated with 5\AA, when using BOSWR the GP can select such structures as candidates what happens? I cannot find any...

CompRhys

Database format

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A database is a good idea. But I think we should try to use something widely supported. We can even support a few options. Any recommendations? The obvious ones are...

shyuep

updates: - [github.com/PyCQA/autoflake: v1.5.3 → v1.6.1](https://github.com/PyCQA/autoflake/compare/v1.5.3...v1.6.1) - [github.com/asottile/pyupgrade: v2.37.3 → v2.38.2](https://github.com/asottile/pyupgrade/compare/v2.37.3...v2.38.2) - [github.com/pre-commit/mirrors-mypy: v0.971 → v0.981](https://github.com/pre-commit/mirrors-mypy/compare/v0.971...v0.981)

pre-commit-ci[bot]

Bump pymatgen from 2022.9.8 to 2022.9.21

1

Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from 2022.9.8 to 2022.9.21. Release notes Sourced from pymatgen's releases. v2022.9.21 @​chunweizhu fix the bugs when runing TEMCalculator @​munrojm Support for new MPRester. Changelog Sourced from pymatgen's changelog....

dependabot[bot]

Bump pytest-cov from 3.0.0 to 4.0.0

1

Bumps [pytest-cov](https://github.com/pytest-dev/pytest-cov) from 3.0.0 to 4.0.0. Changelog Sourced from pytest-cov's changelog. 4.0.0 (2022-09-28) Note that this release drops support for multiprocessing. --cov-fail-under no longer causes pytest --collect-only to fail Contributed...

dependabot[bot]

The output from `BayesianOptimizer.optimize()` is very verbose. It prints thousands of progress bars which leads to log files so large they cause problems on HPC file system. example logs The...

janosh