v0.5.3

What's Changed

• Feature: Compiling on macOS arm64 by @galjos in #120
• Feature: DFTBPlus calculator via ASE Python Bindings by @galjos in #116
• Feature: reset forces by @galjos in #132
• Bugfix: Init_vel keyword doesn't trigger if non-zero velocities are present by @Lucky-Armin in #128

Full Changelog: v0.5.2...v0.5.3

v0.5.2

What's Changed

• Bugfix: ci_release.yml by @galjos in #111
• Update CIs by @97gamjak in #112
• Decoupled the .ref file from the .log file by @Lucky-Armin in #107
• Documentation: Citations added for .ref output file by @Lucky-Armin in #106
• Added new ci workflow for checking PRs by @97gamjak in #113
• Bugfix: Stochastic rescaling with Pade approximation by @galjos in #99
• Release 0.5.2 by @97gamjak in #114

Full Changelog: v0.5.1...v0.5.2

v0.5.1

What's Changed

• Documentation about Documentation by @Lucky-Armin in #98
• Feature/dftb setup keyword by @Lucky-Armin in #97
• Feature: keywords can now be given with '-' instead of '_' and vice versa by @Lucky-Armin in #101
• bugfix: processed invalid keyword gets printed by @Lucky-Armin in #102
• Create changelog.yml to check for changelog modifications by @galjos in #105
• Feature: MACE example by @galjos in #100
• Tests: DFTBPlus integration by @galjos in #83

Full Changelog: v0.5.0...v0.5.1

v0.5.0

What's Changed

• libpotential clean up by @97gamjak in #74
• fixed: .rst file NH chain information by @97gamjak in #77
• Major Clean up finished by @97gamjak in #79
• Docs: Added output and setup file documentation + changes to the input file documentation by @Lucky-Armin in #67
• Feature/engine refactor by @97gamjak in #85
• Feature/hybrid calc by @97gamjak in #86
• Feature/hybrid calc by @97gamjak in #87
• Docs: Updated the inputFile.rst file by @Lucky-Armin in #88
• Docs: Added information about thermostats by @Lucky-Armin in #91
• Feature: Added input file keyword for timings file by @Lucky-Armin in #90
• New version 0.5.0 by @galjos in #95

Full Changelog: v0.4.5...v0.5.0

v0.4.5

What's Changed

Bug Fixes

• Minimal Image Convention for triclinic cells now implemented with analytic extension

v0.4.4

What's Changed - 2024-07-09

Bug Fixes

• Anisotropic NPT calculations now working correctly

Full Changelog: v0.4.3...v0.4.4

v0.4.3

What's Changed

v0.4.3 - 2024-07-08

Bug Fixes

• MACE NPT calculations bug fix - virial evaluation is now correct

Full Changelog: v0.4.2...v0.4.3

v0.4.2

What's Changed

Bug Fixes

• Isotropic manostats producing SEGFAULTS is now fixed
• Version number in output files is now always the latest tag

Testing

-Integration Test added for an exemplary NPT calculation using Berendsen-Thermostat and -Manostat (isotropic)

v0.4.1

v0.4.1

v0.4.1 - 2024-07-02

Enhancements

• Logfile output updated to give all important information about the simulation settings

CI

• added ci workflow for Kokkos enabled compilations

Known Bugs

• Isotropic manostats producing SEGFAULTS

v0.4.0

New in this Release

v0.4.0 - 2024-07-01

Features

• MShake
• MACE Neural Netwoek Potential for QM-MD calculations
• Steepest-Descent Optimizer and ADAM optimizer