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Recent Releases of qmflows

qmflows - QMFlows 1.0.0

What's Changed

  • ENH: Add support for new CP2K potentials by @BvB93 in https://github.com/SCM-NV/qmflows/pull/299
  • ENH: QMFlows 1.0.0b1 release by @BvB93 in https://github.com/SCM-NV/qmflows/pull/300
  • MAINT: General mainteance after the QMFlows 1.0.0b1 release by @BvB93 in https://github.com/SCM-NV/qmflows/pull/301
  • BLD: Switch from setup.py to pyproject.toml by @BvB93 in https://github.com/SCM-NV/qmflows/pull/302
  • DOC: Fix documentation building by @BvB93 in https://github.com/SCM-NV/qmflows/pull/303
  • Bump actions/checkout from 3 to 4 by @dependabot in https://github.com/SCM-NV/qmflows/pull/304
  • TST: Enable tests for python 3.12 by @BvB93 in https://github.com/SCM-NV/qmflows/pull/305

New Contributors

  • @dependabot made their first contribution in https://github.com/SCM-NV/qmflows/pull/304

Full Changelog: https://github.com/SCM-NV/qmflows/compare/0.13.0...1.0.0

- Python
Published by BvB93 over 2 years ago

qmflows - QMFlows 1.0.0b1

What's Changed

  • ENH: Add support for new CP2K potentials by @BvB93 in https://github.com/SCM-NV/qmflows/pull/299
  • ENH: QMFlows 1.0.0b1 release by @BvB93 in https://github.com/SCM-NV/qmflows/pull/300

Full Changelog: https://github.com/SCM-NV/qmflows/compare/0.13.0...1.0.0b1

- Python
Published by BvB93 almost 3 years ago

qmflows - QMFlows 0.13.0

New

  • Revert the qmflows.packages.registry deprecation
  • Add formal python 3.11 support
  • General CI clean up

Changed

  • Changed the default CP2K executable extension from .popt to .ssmp

Full Changelog: https://github.com/SCM-NV/qmflows/compare/0.12.1...0.13.0

- Python
Published by BvB93 almost 3 years ago

qmflows - QMFlows 0.12.1

What's Changed

  • MAINT: Explicitly raise when the line with the number of orbitals doesn't have any actual orbitals by @BvB93 in https://github.com/SCM-NV/qmflows/pull/295
  • ENH: Make the CP2K orbital parser more robust for unrestricted calculations by @BvB93 in https://github.com/SCM-NV/qmflows/pull/296
  • TST: Redirect test stdout to the qmflows logger and re-enable sphinx tests by @BvB93 in https://github.com/SCM-NV/qmflows/pull/297
  • ENH: Add two new fields to CP2K MO named tuple by @BvB93 in https://github.com/SCM-NV/qmflows/pull/298

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

- Python
Published by BvB93 almost 4 years ago

qmflows - QMFlows 0.12.0

What's Changed

  • BLD: Remove the upper version bound of noodles by @BvB93 in https://github.com/SCM-NV/qmflows/pull/286
  • TST: Move linting checks to their own dedicated workflow by @BvB93 in https://github.com/SCM-NV/qmflows/pull/287
  • DEP: Vendor a copy of distutils.spawn.find_executable by @BvB93 in https://github.com/SCM-NV/qmflows/pull/288
  • BLD: Try removing the upper version bound of pyparsing by @BvB93 in https://github.com/SCM-NV/qmflows/pull/289
  • MAINT: Do not extract the CP2K version via cp2k.popt --version by @BvB93 in https://github.com/SCM-NV/qmflows/pull/290
  • ENH: Add support for parsing CP2K basis sets consisting of multiple exponent sets by @BvB93 in https://github.com/SCM-NV/qmflows/pull/291
  • BUG: Remove MO padding when the requested MO range is larger than the number of available MOs by @BvB93 in https://github.com/SCM-NV/qmflows/pull/292
  • MAINT, DEP: Restructure the various qmflows sub packages by @BvB93 in https://github.com/SCM-NV/qmflows/pull/293
  • TST: Improve test coverage by @BvB93 in https://github.com/SCM-NV/qmflows/pull/294

Full Changelog: https://github.com/SCM-NV/qmflows/compare/0.11.2...0.12.0

- Python
Published by BvB93 almost 4 years ago

qmflows - QMFlows 0.11.2

What's Changed

  • ENH: Rework the CP2K basis set parser by @BvB93 in https://github.com/SCM-NV/qmflows/pull/282
  • ENH: Print the basis set name and line number whenever failing to read a CP2K basis set file by @BvB93 in https://github.com/SCM-NV/qmflows/pull/283
  • BUG: Ensure that basis set coefficients are transposed by @BvB93 in https://github.com/SCM-NV/qmflows/pull/284
  • REV: Remove the AtomBasisKey.alias field again by @BvB93 in https://github.com/SCM-NV/qmflows/pull/285

Full Changelog: https://github.com/SCM-NV/qmflows/compare/0.11.1...0.11.2

- Python
Published by BvB93 about 4 years ago

qmflows - QMFlows 0.11.1

What's Changed

  • MAINT: Update master branch after release (0.11.0) by @BvB93 in https://github.com/SCM-NV/qmflows/pull/276
  • TST: Add CP2K 9.1 tests by @BvB93 in https://github.com/SCM-NV/qmflows/pull/277
  • ENH: Add a frequency analysis template for CP2K by @BvB93 in https://github.com/SCM-NV/qmflows/pull/278
  • ENH: Add Result.__dir__ by @BvB93 in https://github.com/SCM-NV/qmflows/pull/279
  • ENH: Add the generic basis and potential keys for CP2K by @BvB93 in https://github.com/SCM-NV/qmflows/pull/280
  • TST: Print the CP2K .out and .err files whenever a test job crashes by @BvB93 in https://github.com/SCM-NV/qmflows/pull/281

Full Changelog: https://github.com/SCM-NV/qmflows/compare/0.11.0...0.11.1

- Python
Published by BvB93 about 4 years ago

qmflows - QMFlows 0.11.0

Version 0.11.0 (17/11/2021)

New

  • Add support for reading CP2K MOs from unrestricted calculations.
  • Add support for reading CP2K >=8.2 MOs.
  • Add a template for (CP2K) cell optimizations: qmflows.cell_opt.
  • Add a generic keyword for the CP2K GAL19 non-bonded forcefield.
  • Add 6 new generic properties to qmflows.cp2k and qmflows.cp2k_mm outputs:
    • volume
    • forces
    • coordinates
    • temperature
    • lattice
    • pressure

Changed

  • Make qmflows.Package instance more compatible with builtin functions.
  • Remove the unused __block_replace functionality.
  • Remove the cell parameters from the qmflows.cp2k_mm templates.
  • Remove the 2-digit restriction from CP2K cell parameters.
  • Check for duplicate keys when parsing .yaml inputs.
  • QMFlows templates are now always copied when getting them (requires Python >= 3.7).
  • Make RDKit an optional dependency (requires Python >= 3.7).

Fix

  • Fix the ResultWrapper parameters being ordered incorrectly.
  • Fix qmflows.cp2m_mm ignoring the executable key.
  • Fix qmflows.InitRestart failing on consecutive calls.
  • Fix qmflows.CP2KMM_Result not inheriting from qmflows.CP2K_Result.
  • Remove usage of the CP2K USE_ELEMENT_AS_KIND keyword.

- Python
Published by BvB93 over 4 years ago

qmflows - Version 0.10.4

Version 0.10.4 (07/09/2020)

New

  • Introduced a flag for keeping the Log files

Fix

  • Improve CP2K error reporting (#209)

Version 0.10.3 (12/06/2020)

New

  • Added tests for generating the Sphinx documentation.

Changed

  • Replaced requirements.txt with .readthedocs.yml.
  • Fixed the jupyter notebook in the documentation.

Version 0.10.2 (12/06/2020)

New

  • Allow other cp2k executable: cp2k.sopt, cp2k.psmp, etc.

Version 0.10.1 (09/06/2020)

Changed

  • Exposed InitRestart to the main QMFlows __init__.py file.
  • Exchanged plams.init() / plams.finish() for qmflows.InitRestart in the qmflows.run() function.
  • Store the cache.db file in the PLAMS working directory.

Version 0.10.0 (XX/03/2020)

Added

Removed

Changed

  • Used Path instead of str.

- Python
Published by felipeZ over 5 years ago

qmflows - Release candidate

Version 0.8.0

Changed

  • Used pyyaml for the templates instead of JSON
  • Updated documentation
  • Test wiht python 3.7

- Python
Published by felipeZ over 6 years ago

qmflows - minimal functionality

Version 0.4.0 (25/02/2019)

Changed

  • Moved all the functionality to build and analysis quantum dot structures to their own repo
  • Moved molkit functionality to PLAMS

- Python
Published by felipeZ almost 7 years ago

qmflows - v0.3.0

19/10/2018

Added

  • Quantum Dots builder functionality

Changed

Removed

  • Dead code related to all noodles API
  • All the import *
  • Dead code from components including PES

Fixed

  • Job manager issue when removing a SCM job

- Python
Published by felipeZ over 7 years ago

qmflows - PEP8 style improvements

- Python
Published by felipeZ over 8 years ago

qmflows - Stable version 0.2

Tutorials: * A basic tutorial and a more advance one are available as jupyter notebooks.

New Features: * Molecular kit tools molkit. * Most of the functionals for DFT are available as generic keywords.

- Python
Published by felipeZ over 8 years ago

qmflows - First release

Interfaces are available to the following quantum packages: * ADF * CP2K * DFTB (as implemented in the ADF simulation suite)
* DIRAC * GAMESS-US * ORCA

Features: * Introducing the molkit molecule manipulation suit (based on RDKit). * Dependencies between computations is handled using the noodles library. * Execution of the quantum packages is done by the Plams library. * Sets of defaults are defined as templates to generate input.

Technical notes: * Atom numbering starts from 1. * Python >= 3.5 is required. * Quantum packages are assumed to be installed and reachable.

- Python
Published by felipeZ almost 9 years ago