Skip to content

Latest commit

 

History

History
127 lines (74 loc) · 3.97 KB

CHANGELOG.md

File metadata and controls

127 lines (74 loc) · 3.97 KB

Change Log

0.8.1 [17/10/19]

Change

Removed

0.8.0

Fixed

  • Passed to libint2 the Cartesian coordinates in Angstrom instead atomic units.

0.7.0

New

  • Allow to compute charge molecules in the C2Pk input.
  • Compute the multipole integrals in the center of mass.
  • A new variable called aux_fix has been introduced to change the quality of the auxiliar basis set for hybrid calculation. The possible values are: "low", "medium", "good", "verygood" and "excellent". The default value is: verygood.
  • Return a input_parameters.yml file containing the input after all the preprocessing steps.

Change

  • The path_basis variable in the yaml input, points to the folder where all the CP2K basis are located. By Default this variable points to /nac/basis where there are some default basis.

Deleted

  • The path_potential variable has been removed since it is superseded by the path_basis.

0.6.0

New

  • Compute the overlap integrals to calculate the derivative coupling and the multipole integrals using libint2
  • Used openmp to compute the integrals in all the available cores
  • New dependencies: eigen, highfive, libint2 and pybind11

Deleted

  • Python/Cython implementation of the overlap integrals
  • Unused functionality replaced by libint2

0.5.0

New

  • The user only need to provide an active_space and both the mo_index_range and nHOMO keywords are computed automatically.

  • Added fast test to compute the couplings

Deleted

  • Removed all the Fourier transform for orbitals.

  • Removed unused electron transfer functionality.

Changed

  • The nHOMO and the kinds for the CP2K input are computed using the valence_electrons from the basis/pseudpotential combination.

  • Use a configuration dictionary to around the initial input instead of many arguments functions.

  • Import only the most important functions.

0.4.1

Deleted

  • Removed all the MPI unused functionality

Changed

0.4.0

Deleted

  • removed workflow_oscillator_strength. Use workflow_stddft instead

Changed

  • Moved nHomo keyword to general_setting
  • Renamed the ci_range keyword and replaced it by the CP2K keyword mo_index_range

New

  • Templates to call functionals pbe and pbe0 to compute the Molecular orbitals

0.3.1

Changed

  • Replace the json schemas with the schemas library

0.3.0

Added

The following actions were performed:

  • Removed nose and pandas dependencies
  • Use pytest for testing
  • Replace MIT license by Apache-2.0
  • Allow only fast tests in Travis
  • Added changelog
  • made general mergeHDF5 script
  • Added Runners: MPI and Multiprocessing(default)
  • Introduce new input file (yaml)
  • Validate input files with json schemas
  • Refactor the workflow API
  • Used noodles==0.3.1 and qmflows==0.3.0

Removed

  • Dead code from workflow_cube