Recent Releases of matscipy
matscipy - v1.1.1
What's Changed
- Optionally return the dislocation core fit error. by @imaliyov in https://github.com/libAtoms/matscipy/pull/247
- WIP: Disloc kink structure generation by @thomas-rocke in https://github.com/libAtoms/matscipy/pull/244
- Disloc self_consistency bugfix & generalised kink mapping by @thomas-rocke in https://github.com/libAtoms/matscipy/pull/266
- MAINT: Upper bound numpy version <2.0.0 by @thomas-rocke in https://github.com/libAtoms/matscipy/pull/270
New Contributors
- @imaliyov made their first contribution in https://github.com/libAtoms/matscipy/pull/247
Full Changelog: https://github.com/libAtoms/matscipy/compare/v1.1.0...v1.1.1
Scientific Software - Peer-reviewed
- Python
Published by jameskermode about 1 year ago
matscipy - v1.1.0
What's Changed
- DOC: Changed isbn to correct issn by @pastewka in https://github.com/libAtoms/matscipy/pull/230
- DOC: Removed duplicate Jana2019 entry by @pastewka in https://github.com/libAtoms/matscipy/pull/231
- JOSS: Fix affiliation for Lei Zhang by @jameskermode in https://github.com/libAtoms/matscipy/pull/232
- DOC: Fixed references by @pastewka in https://github.com/libAtoms/matscipy/pull/233
- Use UTF-8 instead of inline Math by @xuanxu in https://github.com/libAtoms/matscipy/pull/235
- DOC: minor fixes in paper by @threich in https://github.com/libAtoms/matscipy/pull/237
- DOC: Typos, reference fixes by @pastewka in https://github.com/libAtoms/matscipy/pull/236
- DOC: typos by @threich in https://github.com/libAtoms/matscipy/pull/238
- Create CITATION.cff by @threich in https://github.com/libAtoms/matscipy/pull/239
- Add JOSS badge and citation guide by @threich in https://github.com/libAtoms/matscipy/pull/240
- Hotfix for quadrupoles of CCDDs with no partial distance by @thomas-rocke in https://github.com/libAtoms/matscipy/pull/241
- Configure Renovate by @renovate in https://github.com/libAtoms/matscipy/pull/250
- DOC: update reference in non-reactive potential files by @threich in https://github.com/libAtoms/matscipy/pull/242
- Update dependency docs/nglview to v3.1.2 by @renovate in https://github.com/libAtoms/matscipy/pull/251
- Update dependency nglview to v3.1.2 by @renovate in https://github.com/libAtoms/matscipy/pull/252
- Update softprops/action-gh-release action to v2 by @renovate in https://github.com/libAtoms/matscipy/pull/260
- Update mikepenz/action-junit-report action to v4 by @renovate in https://github.com/libAtoms/matscipy/pull/259
- Update actions/upload-artifact action to v4 by @renovate in https://github.com/libAtoms/matscipy/pull/258
- Update actions/setup-python action to v5 - autoclosed by @renovate in https://github.com/libAtoms/matscipy/pull/257
- Update actions/checkout action to v4 by @renovate in https://github.com/libAtoms/matscipy/pull/256
- Update pypa/cibuildwheel action to v2.19.2 - autoclosed by @renovate in https://github.com/libAtoms/matscipy/pull/255
- Modernization: CI and numpy 2.0 by @pastewka in https://github.com/libAtoms/matscipy/pull/254
- DOC: fixes the interactive visualisations by @pgrigorev in https://github.com/libAtoms/matscipy/pull/262
New Contributors
- @xuanxu made their first contribution in https://github.com/libAtoms/matscipy/pull/235
- @renovate made their first contribution in https://github.com/libAtoms/matscipy/pull/250
Full Changelog: https://github.com/libAtoms/matscipy/compare/v1.0.0...v1.1.0
Scientific Software - Peer-reviewed
- Python
Published by jameskermode over 1 year ago
matscipy - v1.0.0
- This release aligns with the JOSS paper
- Significant updates documentation packages
- Displacement field and associated deformation tensors for dislocations in anisotropic elastic media
- Multiple improvements to arc-length continuation for flexible boundary conditions (NCFlex): Mode II fracture, mixed mode I/II fracture, parallel calculations
- Tools for generation of stacking fault & gamma surface (generalised stacking fault) images
- Committees of models as a calculator
- Compatibility with recent ASE and scipy versions
- Scripts are now an installable command-line interface; experimental scripts remain in a "staging" subdirectory
- Updated documentation packages
- Added tool for generating dislocation quadrupoles for any CubicCrystalDislocation or CubicCrystalDissociatedDislocation
- Refactor of dislocation internals & testing to allow for easy integration of new dislocation types and displacement solver methods.
Scientific Software - Peer-reviewed
- Python
Published by jameskermode almost 2 years ago
matscipy - v0.8.0.rc11
Scientific Software - Peer-reviewed
- Python
Published by jameskermode over 2 years ago
matscipy - v0.8.0.rc10
Scientific Software - Peer-reviewed
- Python
Published by jameskermode almost 3 years ago
matscipy - v0.8.0.rc9
Scientific Software - Peer-reviewed
- Python
Published by jameskermode almost 3 years ago
matscipy - v0.8.0.rc8
Scientific Software - Peer-reviewed
- Python
Published by jameskermode almost 3 years ago
matscipy - v0.8.0.rc7
Scientific Software - Peer-reviewed
- Python
Published by jameskermode almost 3 years ago
matscipy - v0.8.0.rc6
Scientific Software - Peer-reviewed
- Python
Published by jameskermode almost 3 years ago
matscipy - v0.8.0.rc4
Scientific Software - Peer-reviewed
- Python
Published by jameskermode almost 3 years ago
matscipy - v0.8.0.rc3
Same as rc2, testing pushing to PyPI
Scientific Software - Peer-reviewed
- Python
Published by pastewka almost 3 years ago
matscipy - v0.8.0.rc2
Release candidates testing deployment of wheels
Scientific Software - Peer-reviewed
- Python
Published by pastewka almost 3 years ago
matscipy - v0.8.0.rc1
Scientific Software - Peer-reviewed
- Python
Published by jameskermode about 3 years ago
matscipy -
- Calculator for Manybody potentials e.g. Stillinger-Weber and Bond-order
- Specific parametrizations for Tersoff-Brenner potentials, Stillinger-Weber and Kumagai
- Analytic computation of Hessian matrix for manybody potentials
- Analytic computation of zero-temperature elastic constants for pair potential and manybody potentials
- CLI for electrochemistry functions
- Proper molecular id numbering in electrochemistry
- Generation of dislocations
Scientific Software - Peer-reviewed
- Python
Published by pastewka over 4 years ago
matscipy -
- Numerical computation of the Hessian matrix
- Calculator for polydisperse systems in which particles interact via a pair potential
- Analytic computation of Hessian for polydisperse systems
- Bug fix in tests eamcalculatorforces_hessian
Scientific Software - Peer-reviewed
- Python
Published by pastewka over 5 years ago
matscipy -
- Enabling automatic publishing on PyPI
Scientific Software - Peer-reviewed
- Python
Published by pastewka over 5 years ago
matscipy -
- Enabling automatic publishing on PyPI
Scientific Software - Peer-reviewed
- Python
Published by pastewka over 5 years ago
matscipy -
- Sinclair flexible boundary conditions for cracks and arc-length continuation
- Bug fix in neighbour list search that lead to occasional segfaults
Scientific Software - Peer-reviewed
- Python
Published by pastewka over 5 years ago
matscipy -
- Analytic computation of Hessian for EAM potentials
- Neighbor list can be used without ASE
- Python-3 compatibilty for CASTEP socket calculator
- Electrochemistry module with Poisson-Nernst-Planck solver
- Barostat for sliding systems (Tribol. Lett. 39, 49 (2010))
- Support for kinks in screw dislocations
Scientific Software - Peer-reviewed
- Python
Published by pastewka over 5 years ago
matscipy -
- Analytic computation of Hessian matrix for pair potentials
- Creation of screw and edge dislocation, visualization of dislocations dislocation barrier calculation.
Scientific Software - Peer-reviewed
- Python
Published by pastewka over 6 years ago
matscipy -
- QM/MM calculator.
- Neighbor list now accepts dictionary that describes cutoff distances.
Scientific Software - Peer-reviewed
- Python
Published by pastewka over 7 years ago