Matscipy

Latest version: v1.1.1

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1.1.0

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- Fixes for recent ASE and numpy 2.0
- Fix correct number of cores for quad of dissociated dislocations

1.0.0

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- 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.

0.8.0

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- Calculator for traditional Ewald summation
- Analytic computation of Hessian and zero-temperature elastic constants for potentials with electrostatic interaction
- Writing and reading inhomogenous (and non numeric) data with savetbl/readtbl
- Hessian-based preconditioner
- Changed build system to Meson
- Removed `contact_mechanics` submodule. Stable alternatives:
[ContactMechanics](https://github.com/ContactEngineering/ContactMechanics) or
[Tamaas](https://gitlab.com/tamaas/tamaas)
- New interface for `ManybodyCalculator`, which simplifies definition of
manybody potential and derivatives

0.7.0

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- 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

0.6.0

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- 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 eam_calculator_forces_hessian

0.5.1

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- Enabling automatic publishing on PyPI

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