Releases: lmhale99/atomman
Release list
v1.5.3
-
atomman.lammps.LAMMPS added that provides a common interface for setting
up LAMMPS calculations that can then be executed either by calling a LAMMPS
executable or by interacting with the LAMMPS library interface. -
atomman.thermo.GreenKubo added, which contains classes that support
Green-Kubo calculations. These make it easy to compute the auto-correlation
functions from tabulated data and to estimate optimum cutoff distances to use
for the integral evaluations. -
atomman.ElasticConstants now uses the new version, previously known as
ElasticConstants2. -
Bug fixes related to newer versions of pandas and phonopy.
v1.4.11
-
The structure generation methods of atomman.defect.Dislocation now all
have a center parameter that allows for the dislocation's position to be
shifted. This is useful for setting up NEB runs. -
atomman.lammps.run now supports lammps_command paths that contain spaces.
-
atomman.defect.Boundary has been further improved and some supporting
tools developed. Not fully finalized yet. -
neb_replica dump style added that creates the atomic configurations used
by LAMMPS for defining the final (and intermediate) replicas. -
More tools and operations related to Miller crystal vectors and planes have
been added. These should make it possible for future revisions of the
defect generators to be simplified and made more uniform. -
Record classes have been updated to support a URL field for assigning
persistent identification (PID) values once uploaded to a CDCS database.