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Recent Releases of nano-qmflows

nano-qmflows - 0.14.2

What's Changed

  • BUG: Fix various input parsing bugs related to the distributed jobs by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/393

Full Changelog: https://github.com/SCM-NV/nano-qmflows/compare/0.14.1...0.14.2

- Python
Published by BvB93 over 2 years ago

nano-qmflows - 0.14.1

What's Changed

  • BUG: Remove references to a removed function in the IDOS workflow by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/379
  • Bump pypa/cibuildwheel from 2.12.1 to 2.12.3 by @dependabot in https://github.com/SCM-NV/nano-qmflows/pull/380
  • MAINT: Migrate from setup.cfg to pyproject.toml by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/381
  • Bump pypa/cibuildwheel from 2.12.3 to 2.13.0 by @dependabot in https://github.com/SCM-NV/nano-qmflows/pull/382
  • Bump pypa/cibuildwheel from 2.13.0 to 2.13.1 by @dependabot in https://github.com/SCM-NV/nano-qmflows/pull/383
  • DEP: Remove deprecated pkg_resources API by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/385
  • Bump pypa/cibuildwheel from 2.13 to 2.14 by @dependabot in https://github.com/SCM-NV/nano-qmflows/pull/386
  • MAINT: Pin numpy to <2.0, fix docs and add scripts/ annotations by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/387
  • Bump pypa/cibuildwheel from 2.14 to 2.15 by @dependabot in https://github.com/SCM-NV/nano-qmflows/pull/388
  • Bump pypa/cibuildwheel from 2.15 to 2.16 by @dependabot in https://github.com/SCM-NV/nano-qmflows/pull/389
  • Bump actions/checkout from 3 to 4 by @dependabot in https://github.com/SCM-NV/nano-qmflows/pull/390
  • Bump docker/setup-qemu-action from 2 to 3 by @dependabot in https://github.com/SCM-NV/nano-qmflows/pull/391
  • BUG: Fix cell_angles being unable to accept None by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/392

New Contributors

  • @dependabot made their first contribution in https://github.com/SCM-NV/nano-qmflows/pull/380

Full Changelog: https://github.com/SCM-NV/nano-qmflows/compare/0.14.0...0.14.1

- Python
Published by BvB93 over 2 years ago

nano-qmflows - 0.14.0

What's Changed

  • MAINT: Move the python-based components of compute_integrals.cc to a new file by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/376
  • CI: Cross-compile macos_arm64 wheels by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/377
  • ENH: Use dataclasses for storing nanoqm settings and drop Python 3.7 support by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/378

Full Changelog: https://github.com/SCM-NV/nano-qmflows/compare/0.13.4...0.14.0

- Python
Published by BvB93 almost 3 years ago

nano-qmflows - Nano-QMFlows 0.13.4

What's Changed

  • BUG: Fix the minimum macosx version of vendored libraries by @BvB93 in https://github.com/SCM-NV/nano-qmflows/commit/58a16a956170e047be809414a5ce5b1937ac009e

Full Changelog: https://github.com/SCM-NV/nano-qmflows/compare/0.13.3...0.13.4

- Python
Published by BvB93 over 3 years ago

nano-qmflows - Nano-QMFlows 0.13.3

What's Changed

  • ENH: Replace pybind11 with the python + numpy C-api by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/371
  • MAINT: Add minimum version to runtime/build dependencies by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/372
  • TST: Add tests for CITATION.cff and version by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/373
  • BUG: Fix the active space for unrestricted calculations by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/375

Full Changelog: https://github.com/SCM-NV/nano-qmflows/compare/0.13.2...0.13.3

- Python
Published by BvB93 over 3 years ago

nano-qmflows - Nano-QMFlows 0.13.2

What's Changed

  • MAINT: Ensure that libint and hdf5 licenses are only distributed in the wheels by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/369
  • BLD: Add workflows for building linux aarch64 and macos x86_68 wheels by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/370

Full Changelog: https://github.com/SCM-NV/nano-qmflows/compare/0.13.1...0.13.2

- Python
Published by BvB93 almost 4 years ago

nano-qmflows - Nano-QMFlows 0.13.1

What's Changed

  • ENH: Add a workflow for creating manylinyx2014 wheels by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/368

Full Changelog: https://github.com/SCM-NV/nano-qmflows/compare/0.13.0...0.13.1

- Python
Published by BvB93 almost 4 years ago

nano-qmflows - Nano-QMFlows 0.13.0

What's Changed

  • ENH: Allow the use of basis sets consisting of multiple exponent sets part 1/2 by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/362
  • ENH: Allow the use of basis sets consisting of multiple exponent sets part 2/2 by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/363
  • TST: Add more tests for basis sets with multiple exponent sets by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/364
  • TST: Expand the coupling and absorption spectrum tests by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/366
  • BLD: Bump the minimum qmflows version >=0.12.0 by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/365

Full Changelog: https://github.com/SCM-NV/nano-qmflows/compare/0.12.3...0.13.0

- Python
Published by BvB93 almost 4 years ago

nano-qmflows - Nano-QMFlows 0.12.3

What's Changed

  • MAINT: Use qmflows for parsing the basis and potential keys by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/344
  • MAINT: Do not hard code basis set names for compution of the HOMO index by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/345
  • BUG: Do not overwrite explicit basis_set_file_name and potential_file_name CP2K settings by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/346
  • ENH: Add the basis_file_name and potential_file_name options by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/347
  • DOC: Fix readthedocs failing to generate library documentation by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/348
  • REV: Reintroduce parsing of the potential and basis keys by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/349
  • BUG: Do not hard-code the BASIS_MOLOPT coefficients in the .hdf5 file by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/350
  • TST: Add more tests for save_basis_to_hdf5 by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/351
  • MAINT: Lower atomic symbols whenever storing CP2K basis sets by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/352
  • BUG: Always use the -q suffix when reading basis sets from .hdf5 by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/354
  • ENH: Add settings for manual choice of XC functionals for GGA, MGGA and hybrids by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/356
  • BLD: Remove the upper version bound of noodles by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/357
  • TYP,BLD: Update type annotations and formally set the minimum python version to >= 3.7 by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/358
  • BLD: Investigate whether conda can be removed as a hard requirement by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/359
  • REL: Prepare for Nano-QMFlows 0.12.3 by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/361

Full Changelog: https://github.com/SCM-NV/nano-qmflows/compare/0.12.2...0.12.3

- Python
Published by BvB93 almost 4 years ago

nano-qmflows - Nano-QMFlows 0.12.2

What's Changed

  • REL: Only distribute source files to pypi by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/341
  • REL: Nano-QMFlows version bump: 0.12.1 -> 0.12.2 by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/342

Full Changelog: https://github.com/SCM-NV/nano-qmflows/compare/0.12.1...0.12.2

- Python
Published by BvB93 over 4 years ago

nano-qmflows - Nano-QMFlows 0.12.1

What's Changed

  • REL: Release Nano-QMFlows 0.12.1 by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/340

Full Changelog: https://github.com/SCM-NV/nano-qmflows/compare/0.12.0...0.12.1

- Python
Published by BvB93 over 4 years ago

nano-qmflows - Nano-QMFlows 0.12.0

What's Changed

  • Allow to compute multipole matrices for unrestricted calculation by @felipeZ in https://github.com/SCM-NV/nano-qmflows/pull/299
  • Change HDF5 storage layout by @felipeZ in https://github.com/SCM-NV/nano-qmflows/pull/301
  • Dev by @felipeZ in https://github.com/SCM-NV/nano-qmflows/pull/305
  • Change IPR workflow to read new hdf5 layout by @felipeZ in https://github.com/SCM-NV/nano-qmflows/pull/307
  • Add more tests by @felipeZ in https://github.com/SCM-NV/nano-qmflows/pull/309
  • add more tests by @felipeZ in https://github.com/SCM-NV/nano-qmflows/pull/310
  • Update scheduleCoupling.py by @iinfant76 in https://github.com/SCM-NV/nano-qmflows/pull/311
  • Update scheduleCoupling.py by @iinfant76 in https://github.com/SCM-NV/nano-qmflows/pull/312
  • fix bug removing HDF5 groups by @felipeZ in https://github.com/SCM-NV/nano-qmflows/pull/316
  • Fix removeHDF5folders script by @felipeZ in https://github.com/SCM-NV/nano-qmflows/pull/319
  • Fix some test files and add single points, coop and ipr documentation by @juliette1996 in https://github.com/SCM-NV/nano-qmflows/pull/320
  • Update single_points.rst by @iinfant76 in https://github.com/SCM-NV/nano-qmflows/pull/322
  • Fix documentation by @juliette1996 in https://github.com/SCM-NV/nano-qmflows/pull/321
  • Make cell parameters optional by @felipeZ in https://github.com/SCM-NV/nano-qmflows/pull/323
  • solve #324 by @felipeZ in https://github.com/SCM-NV/nano-qmflows/pull/325
  • Docs absorption spectrum by @juliette1996 in https://github.com/SCM-NV/nano-qmflows/pull/326
  • ENH: Use the new qmflows UniqueSafeLoader for loading .yaml files by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/327
  • Update writeslurmscript in distribute_jobs.py by @juliette1996 in https://github.com/SCM-NV/nano-qmflows/pull/328
  • BLD: Bump the minimum PLAMS version to 1.5.1 by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/332
  • BLD,TST: Modernize CI and reduce the number of explictly to-be installed dependencies by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/333
  • TST: Add tests for multiple GCC versions by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/334
  • DOC: Fix a broken readthedocs link by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/335
  • TST: Add tests using CP2K 8.2 by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/337
  • TST: Add tests for Python 3.10 by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/331
  • REL: Release nano-qmflows 0.12.0 by @BvB93 in https://github.com/SCM-NV/nano-qmflows/pull/339

New Contributors

  • @BvB93 made their first contribution in https://github.com/SCM-NV/nano-qmflows/pull/327

Full Changelog: https://github.com/SCM-NV/nano-qmflows/compare/v0.10.4...0.12.0

- Python
Published by BvB93 over 4 years ago

nano-qmflows - Version 0.11.0

0.11.0 (04/12/2020)

New

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

Changed

  • HDF5 storage layout (#300)

- Python
Published by felipeZ about 5 years ago

nano-qmflows - Version 0.10.4

New

  • Allow to compute both alphas/betas derivative couplings simultaneusly (#275)
  • Allow to compute multipoles for unrestricted calculations (#297)

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)

- Python
Published by felipeZ over 5 years ago

nano-qmflows - Version 0.10.3

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 path(#264)

- Python
Published by felipeZ over 5 years ago

nano-qmflows - Version 0.10.1

Changed

  • Rename package to nano-qmflows

Added

  • 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)

- Python
Published by felipeZ over 5 years ago

nano-qmflows - Version 0.8.2

New

  • Allow computing 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 auxiliary 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.

Changed

  • Replace qmflows.utils with more-itertools

  • Use f-strings

  • Clean C++ interface to libint

    • 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 is some default basis.

Removed

  • Unused code to compile the C++ interface to libint
  • The path_potential variable has been removed since it is superseded by the path_basis.

Fixed

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

- Python
Published by felipeZ about 6 years ago

nano-qmflows - Speed up using libint2

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

- Python
Published by felipeZ almost 7 years ago

nano-qmflows - Used templates for derivative coupling calculation

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.

- Python
Published by felipeZ about 7 years ago

nano-qmflows - v0.3.0

Change Log

0.3.0 (17/10/2018)

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

- Python
Published by felipeZ over 7 years ago

nano-qmflows - Performance improvement

  • Better memory usage.
  • Faster coupling calculation.

- Python
Published by felipeZ over 8 years ago

nano-qmflows - interface to pyxaid

New Features: - distribution scripts using SLURM. - automatic restart using HDF5 and qmworks - automation of initial configuration.

- Python
Published by felipeZ over 9 years ago

nano-qmflows - Nonadiabatic coupling worflows

Create the real and imaginary components of the Hamiltonians to carry out nonadiabatic dynamix using PYXAID. It stores the Molecular orbitals and derivative coupling in hdf5

- Python
Published by felipeZ over 9 years ago