version 1.31.1

Fixed

• read env correctly while reading BAOABLangevin (@yutakasi634).
• add document about restarting using msgpack file

version 1.13.0

Added

• enable to use offset and env in [simulator] table (@yutakasi634)
• check parameter duplication in [simulator] table (@yutakasi634)
• enable to include toml files in a input file

The included files will be expanded only once. Recursive inclusion does not work.

include = "some_table.toml"
[another_table]
include = ["parameter1.toml", "parameter2.toml"]

version 1.12.0

1.12.0

Added

• enable to use index offset in the [[forcefields]]
• enable to remove net translation/rotation while time integration

Changed

• update toml11 to v3.4.0

Misc

• move interaction and potential codes to forcefield/ directory

version 1.11.0

Added

• enable to save the last snapshot to msgpack and load it as the initial snapshot

Changed

• simplify OpenMP implementation
• make dihedral calculation slightly efficient

Refactoring

• move Topology from System to Forcefield

version 1.10.0

Added

• Add Inverse power potential (@yutakasi634 )
• Add AFMFlexibleFitting

Changed

• check energy values are finite when outputting a snapshot
• estimate the remaining time in the progress bar
• upgrade toml11 to v3.3.0

version 1.9.0

Added

• Add RepulsiveGoContact and AttractiveGoContact
• Add WormLikeChainPotential (@yutakasi634)

Changed

• Update toml11 to v3.2.1
• Warn if splitted input file has several top-level tables
• Notice ignore.particles_within status
• Write system attribute status (e.g. reference temperature) to .ene file

Misc

• Add API to re-scale neighbor-list margin
• Move FlexibleLocalPotential from general potential directory to forcefield/FLP

version 1.8.0

Added

• add EnergyCalculationSimulator

Changed

• warn if undefined group is found in [[forcefield.global]]
• warn if invalid key appears in [[forcefield.global]]

Misc

• enable to clone forcefield
• add initialize() to local potentials (@yutakasi634)
• refactor input funstions

version 1.7.1

Fixed

• fails to run simulation when a non-uniform boundary is applied
• add missing line feed in the error message about dihedral potentials
• typo in the name of SI unit (@yutakasi634 )

Changed

• speedup initialization of FlexibleLocalDihedral potential

version 1.7.0

Added

• support PDNS interaction
• support PWMcos interaction
• support DirectionalContactInteraction (@yutakasi634 )
• add CMake option to skip unit test building

Changed

• update toml11 from v3.0.1 to v3.1.0
• internal architectural changes around neighboring list

version 1.6.3

Fixed

• fix default periodic cell list
  • Global potentials that are applied to all the particles, such as an excluded volume, are not affected

Added

• add the -static-intel flag to the optimization flags when intel compiler is used
• notice if simulation runs on single core.