QMFlows 1.0.0

What's Changed

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

New Contributors

• @dependabot made their first contribution in #304

Full Changelog: 0.13.0...1.0.0

QMFlows 1.0.0b1

What's Changed

• ENH: Add support for new CP2K potentials by @BvB93 in #299
• ENH: QMFlows 1.0.0b1 release by @BvB93 in #300

Full Changelog: 0.13.0...1.0.0b1

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: 0.12.1...0.13.0

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 #295
• ENH: Make the CP2K orbital parser more robust for unrestricted calculations by @BvB93 in #296
• TST: Redirect test stdout to the qmflows logger and re-enable sphinx tests by @BvB93 in #297
• ENH: Add two new fields to CP2K MO named tuple by @BvB93 in #298

Full Changelog: 0.12.0...0.12.1

QMFlows 0.12.0

What's Changed

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

Full Changelog: 0.11.2...0.12.0

QMFlows 0.11.2

What's Changed

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

Full Changelog: 0.11.1...0.11.2

QMFlows 0.11.1

What's Changed

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

Full Changelog: 0.11.0...0.11.1

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.

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

• Introduced the CP2KMM class for classical forcefield calculations with CP2K: qmflows/pull/150.
• Introduced the PackageWrapper class: qmflows/pull/149.
• Introduced updates and code-style improvements to the Package and Result classes: qmflows/pull/146
• Added workflow for GitHub Actions

Removed

• Removed references to Dirac
• Removed Pymonad
• Remove support for FDE

Changed

• Used Path instead of str.

Release candidate

Version 0.8.0

Changed

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