Code

Clean up rng#285

Code

Merged

bernstei merged 15 commits intomainlibAtoms/workflow:mainfrom clean_up_rnglibAtoms/workflow:clean_up_rngCopy head branch name to clipboardJan 31, 2024

+43,902-7,951

Commits

Commits on Jan 25, 2024

• Initial version of new scheme for random numbers. Require user to pass

  Show description for 31312ec
  bernstei

  committed
  31312ec

Commits on Jan 26, 2024

• Update almost all tests (except gap-rss) to new rng handling

  bernstei

  committed
  5085acf

Commits on Jan 28, 2024

• More update, some code some tests, perhaps all pass now

  bernstei

  committed
  fd053f3

• All tests pass

  bernstei

  committed
  8bb6de8

• Remove outdated(?) warnings about Orca basinhopping rng

  bernstei

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  ef635bf

• Switch normal mode test to use non-empty prop_prefix, since some versions of ASE have issues with plain 'forces' per-atom property

  bernstei

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  fc80b5e

• Try to update examples.daisy_chain_mlip_fitting.ipynb to new rng usage

  bernstei

  committed
  09aa7a2

• Try to fit daisy-chain MLIP example for new rng

  bernstei

  committed
  5552cb0

Commits on Jan 29, 2024

• Fix type of random seed passed to smiles.smiles in examples.daisy_chain_mlip_fitting.ipynb

  bernstei

  committed
  6bd941f

• Merge branch 'main' into clean_up_rng

  bernstei

  committed
  1cedd11

• Update daisy chain MLIP example reference values for new rng behavior.

  Show description for 786a9e5
  bernstei

  committed
  786a9e5

• Don't ignore user's keep_files when cleaning dir of a failed calculation

  bernstei

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  514c3de

Commits on Jan 31, 2024

• Update version #

  bernstei

  committed
  2b30854

• Update README to note rng changes

  bernstei

  committed
  df57b3f

• Reword v0.2.0 description in README

  bernstei

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  e69b49b