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Release 0.1.0
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@github-actions github-actions released this 20 Dec 20:56
· 150 commits to f5aca411399bebbe81b68cce3a4943435d2e6418 since this release
0.1.0
80b9948

0.1.0 - 2022-06-14

Added

  • Initial release of core BigQC feature set. Tasks for compute (single point energy, gradient, hessian, and properties calculations) and compute_procedure (geometry optimization routine). Algorithms for distributed hessian and normal mode analysis with their associated tasks.
Assets 2
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