Skip to content

Latest commit

 

History

History
153 lines (112 loc) · 7.47 KB

CHANGELOG.md

File metadata and controls

153 lines (112 loc) · 7.47 KB

Change log

v0.5.1 - 2024-01-03

Features

  • PyscfCalculation: Make valid keys in parameters easy to modify (#58) [3597dd2]

v0.5.0 - 2024-01-03

Dependencies

v0.4.2 - 2023-12-11

Features

  • PyscfCalculation: Add support to localize orbitals [d7923f2]
  • PyscfCalculation: Make the pickling of the model optional [671245e]

Fixes

  • PyscfCalculation: Fix bug in serializing model for opt attribute [5411429]
  • PyscfCalculation: Make cubegen output namespace optional [c367633]
  • PyscfCalculation: Validate parameters for unknown arguments [f3d3278]

Dependencies

Devops

  • Set strategy.fail-fast to false for CI [bf610fd]
  • Pre-commit: Add automatic formatters for TOML and YAML files [45ef89e]
  • Pre-commit: Add markdown formatter [edcb7ae]
  • Pre-commit: Migrate to ruff [5a5d721]

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.