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Change Log

0.14.2 (11/10/2023)

Fixed

  • Fix various input parsing bugs related to the distributed jobs

0.14.1 (07/10/2023)

New

  • Add formal Python 3.12 support

Changed

  • Update C++ dependencies in the prebuilt wheels
  • Migrate from setup.cfg to pyproject.toml

Fixed

  • Fix cell_angles being unable to accept None
  • Remove references to a removed function in the IDOS workflow

0.14.0 (19/04/2023)

New

  • Add MacOS arm64 wheels.

Changed

  • Move the C++ python bindings to a dedicated file.
  • Drop support for Python 3.7.
  • Use dataclasses internally for storing nano-qmflows settings.
  • Add formal Python 3.11 support

0.13.4 (02/06/2022)

Fixed

  • Fix the minimum macosx version of vendored libraries.

0.13.3 (02/06/2022)

New

  • Replace pybind11 as a build dependency with numpy.
  • Generate ABI3 wheels.

Changed

  • Remove cython leftovers.
  • Add minimum versions to most dependencies.
  • Always compile with C++11 as we don't use any newer features.
  • Bump the minimum qmflows version to >= 1.12.1.
  • Increase the SCF convergence in the (non-guess) templates from 5e-04 to 1e-06.

Fixed

  • Fix the ill-defined active space for unrestricted calculations.

0.13.2 (26/04/2022)

New

  • Add MacOS x86_64 and Linux aarch64 wheels.

0.13.1 (21/04/2022)

New

  • Automatically build and upload manylinux2014 wheels when creating a release.

0.13.0 (19/04/2022)

New

  • Allow for the use of basis sets consisting of multiple exponent sets.

Changed

  • Bump the minimum QMFlows version to >= 0.12.0.
  • Change the basisFormat hdf5 attribute from a string into an integer array.
  • Move the compute_integrals extension module to nanoqm.compute_integrals.
  • Move all print calls to the nanoqm logger.

0.12.3 (11/03/2022)

Changed

  • Do not hard code basis set names for compution of the HOMO index.
  • Do not overwrite explicit basis_set_file_name and potential_file_name CP2K settings.
  • Add the basis_file_name and potential_file_name options.
  • Do not hard-code the BASIS_MOLOPT coefficients in the .hdf5 file.
  • Always use the -q suffix when reading basis sets from .hdf5.
  • Add settings for manual choice of XC functionals for GGA, MGGA and hybrids.
  • Remove the upper version bound of noodles.
  • Formally set the minimum python version to >= 3.7.

0.12.2 (17/11/2021)

Changed

  • Only distribute source files on pypi.

0.12.1 (17/11/2021)

Fixed

  • Fixed a number of pypi classifiers.

0.12.0 (17/11/2021)

New

  • Support Python 3.9 and 3.10
  • Allow to compute the spectrum of multiple stack geometries (324)

Changed

  • Check for duplicate keys when loading .yaml files.
  • Make cell parameters optional.

Fixed

  • Various fixes.

0.11.0 (04/12/2020)

New

  • Print CP2K err/out files if the calculation fails (#150)

Changed

  • HDF5 storage layout (#300)

0.10.4 (26/10/2020)

New

  • Allow to compute both alphas/betas derivative couplings simultaneusly (#275)
  • Allow to compute mutipole matrices for unrestricted calculation (#297, #299)

Changed

  • Do not remove the CP2K log files by default
  • Do not remove the point folder wher ethe CP2K orbitals are stored

Fixed

  • Unrestricted Hamiltitonians name (#286)
  • Hamiltonian units (#290)
  • Schema error (#292)
  • Distribute Slurm to retrieve Hamiltonians (#296)

0.10.3 (09/10/2020)

New

  • Template to create B3LYP computations (#269)
  • Add support for derivative couplings for system with more than one spin state (#275)

Fixed

  • Distribution error (#272)
  • Molecular orbital error in qmflows (#270)
  • Multivalue settings issue (#260)
  • CP2K executable (#264)

0.10.1

New

  • Keywords to print eigenvalues and eigenvectors (#248)

Fixed

  • SLURM free-format specification (#245)
  • Touch HDF5 file if it doesn't exist (#246)
  • Create a separate folder for each distributed chunk (#247)
  • Error creating the scratch path and the HDF5 file (#255)

0.10.0

Changed

  • Rename package to nano-qmflows

0.9.0

Added

Changed

0.8.3

Changed

  • Add the global run_type keyword in the templates

0.8.2 [31/01/20]

Changed

Added

0.8.1 [17/10/19]

Changed

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