geostats
geostats.py is s small Qt3/Python graphical utilitity to edit geometry files in form of a table, periodically expand unit cells and calculate and display some basic statistics.
The command-line utility geoconv.py, to convert between some molecular geometry file formats that are important in conjunction with DFTB, is distributed alongside geostats.py. geoconv.py also allows periodic expansion of supercells and extraction of subgeometries, i.e. by element.
Currently the following file formats are supported:
- .gen (rw): generic geometry file format, c.f. documentation of dftb, dylax or DFTB+
- .xyz (rw): xmol geometry format
- .fmg (rw): flexible molecular geometry: an extesible XML format for molecular geometries
- .pdb (w): protein database format, limited, write-only support, all atoms are stored as HETATM records, here mostly useful for display purposes
- .fdf (w): SIESTA flexible document format, suitable to include into a siesta input file for DFT calculations
- .xyzq (w): very simple coordinates and charge format for point-charges in DFTB+, c.f. DFTB+ documentation
For documentation please refer to the --help functions and help texts provided by the programs themselves.
geostats.py depends on Numeric Python, QT3, PyQt 3 and the possibility to compile Python C-extensions, i.e. header files matching your python interpreter and a C compiler.
geostats is distributed as a python source tarball with install script. Please refer to the INSTALL file inside the archive for installation instructions.
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geostats 0.4.0 |
Bug reports, comments and feature requests are welcome and should be directed to the author. (Response time may vary.)