Releases: Atomic-Samplers/quansino
Releases · Atomic-Samplers/quansino
v0.0.1
Added
- README.md, setting up the template and cleaning up the documentation.
- Base class for
BaseMove
andMonteCarlo
. DisplacementMove
,ExchangeMove
for displacement and exchange moves.DisplacementContext
,ExchangeContext
for context management between moves and simulation objects.Canonical
class for canonical ensemble NVT simulations.- Various operations for
DisplacementMove
andExchangeMove
, such asBall
,Sphere
andBox
operations. ForceBias
class based on the work of K. M Bal and E. C. Neyts, J. Chem. Phys. 141, 204104 (2014).- Added the logo for the project.
- Set up the CI/CD pipeline with GitHub Actions.
- Various utils for supporting the project such as
search_molecules
andreinsert_atoms
.