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.