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Hybrid md #8

Merged
merged 3 commits into from
Jul 6, 2021
Merged

Hybrid md #8

merged 3 commits into from
Jul 6, 2021

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stenczelt
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updates in line with the changes made in CASTEP for merger

  • log writing -> can be read by the DFT code, exit status tells the code to do so or not
  • castep example updated to new parameter name
  • more comments

@gabor1 gabor1 merged commit 255ae72 into libAtoms:main Jul 6, 2021
@stenczelt stenczelt deleted the hybrid-md branch July 6, 2021 14:03
@gabor1 gabor1 mentioned this pull request Jul 10, 2021
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@e-724 e-724 mentioned this pull request Dec 2, 2022
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@stenczelt @gabor1