atomes
atomic-scale 3D modeling toolbox
Atomes is a tool box to analyze (physico-chemical properties calculations),
visualize (atoms, bonds, colormaps, measurements, coordination polyedra ...)
create (crystal builder, molecular library, surface creation and
passivation ...) 3D atomistic models.
Atomes offers a workspace capable of handling many projects opened
simultaneously.
The different projects in the workspace can exchange data: analysis results,
atomic coordinates...
Atomes also provides an advanced input preparation system for further
calculations using well known molecular dynamics codes:
Classical MD: DLPOLY and LAMMPS
- ab-initio MD: CPMD and CP2K
- QM-MM MD: CPMD and CP2K
To prepare the input files for these calculations is likely to be the key, and
most complicated step towards MD simulations.
Atomes offers a user-friendly assistant to help and guide the scientist step
by step to achieve this crucial step.
libpython3.12
Shared Python runtime library (version 3.12)
Python is a high-level, interactive, object-oriented language. Its 3.12 version
includes an extensive class library with lots of goodies for
network programming, system administration, sounds and graphics.
libedataserverui4-1.0-0
GTK4 utility library for evolution data servers
The data server, called "Evolution Data Server" is responsible for managing
calendar and addressbook information.
sch-rnd-core
sch-rnd executable with the core functionality and boxsym-rnd
Includes the data model, the most common action commands, the native
file format. Can be used in headless mode or batch/scripted mode for
automated processing or with GUI (if sch-rnd-lib-gui and librnd GUI
HIDs are installed).
sch-rnd-debug
Debug and diagnostics.
Extra action commands to help in debugging and diagnosing problems
and bugs.
sch-rnd-export-extra
Export formats: special/extra
Less commonly used export formats: abstract model text export, direct
printing with lpr.