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CHANGELOG.md

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Change log

v0.4.1 - 2023-08-16

Features

  • PyscfCalculation: Store serialized model as output [a072ea6]
  • PyscfCalculation: Add support for computing the Hessian [05cefef]

v0.4.0 - 2023-06-13

Features

  • PyscfCalculation: Add support to compute charge density and MEP [98445f4]
  • PyscfCalculation: Add the trajectory output [78de8e0]
  • PyscfBaseWorkChain: Handle failed electronic convergence [f138e71]
  • PyscfCalculation: Add the checkpoint input [d596f3d]
  • PyscfCalculation: Add checkpoint file as output if not converged [df15f83]
  • PyscfCalculation: Add molecular orbital details to parameters output [40eb22d]
  • PyscfCalculation: Configure logging of geometric optimizer [4308fca]
  • PyscfCalculation: Add ERROR_IONIC_CONVERGENCE_NOT_REACHED exit code [711b7f8]
  • PyscfBaseWorkChain: Handle ERROR_IONIC_CONVERGENCE_NOT_REACHED [7bb09f8]
  • PyscfBaseWorkChain: Handle ERROR_SCHEDULER_OUT_OF_WALLTIME [3075bfa]
  • PyscfBaseWorkChain: Handle ERROR_SCHEDULER_NODE_FAILURE [6f494e7]

Changes

  • PyscfCalculation: Change filename format of FCIDUMP files [5cd9094]
  • PyscfCalculation: Nest molecular orbitals in cubegen inputs/outputs [68b204a]
  • PyscfCalculation: Improve the layout of the parameters output [0145f2c]
  • PyscfCalculation: Remove redirection of stderr to separate file [90a7d07]
  • PyscfCalculation: Remove the default mean_field.method [6d223ad]

Fixes

  • PyscfCalculation: Fix bug in script if SCF does not converge [03f03a0]
  • PyscfParser: Fix incorrect units of parsed optimized coordinates [cfb5e5b]
  • PyscfParser: Do not override scheduler exit code if set [47dd59b]

Dependencies

  • Dependencies: Update requirement mypy==1.3.0 [631cf5f]

Devops

  • PyscfParser: Add unit tests for parsing of FCIDUMP and CUBE files [017757c]

v0.3.0 - 2023-04-03

Features

  • PyscfCalculation: Add support for writing FCIDUMP files [#17]
  • PyscfCalculation: Add support for computing orbital cube files [#20]
  • PyscfCalculation: Ensure strings are rendered with quotes in templates [#19]
  • PyscfCalculation: Add validation for optimizer parameters [#16]
  • PyscfCalculation: Refactor to simplify subclassing [#22]

Documentation

  • Docs: Add setup and run instructions to README.md [#18]
  • Docs: Add badges and table of contents to README.md [#23]

Devops

  • CI: Update pip and install wheel [#21]

v0.2.0 - 2023-03-28

Improvements

  • PyscfCalculation: Use PrefixLoader for template environment loader [#12]
  • PyscfCalculation: Improve white-space in rendered script [#13]

v0.1.0 - 2023-03-27

First release of the package.