SCINE - XTB Wrapper – A Wrapper for Tight Binding¶
SCINE XTB Wrapper is a wrapper around xtb, it exports:
into the SCINE tool chain.
Each method is represented by its own
Calculator and the entire wrapper
constitutes a SCINE module that can be loaded dynamically at runtime.
For more information on these concepts see the
License and Copyright Information¶
The SCINE XTB wrapper is distributed under the BSD 3-clause “New” or “Revised”
License. For more license and copyright information, see the file
in the repository.
Note: this license does not cover the original xtb source code.
Installation and Usage¶
The wrapper can be built and installed using the following commands:
mkdir build cd build cmake -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_PREFIX=<desired path> .. make -j<number of cores to use> make install
This will generate and install both the main xtb code and the wrapper in the
form of the file
xtb.module.so that can be used in SCINE.
In order to make XTB available to SCINE the following two environment variables need to be set:
export XTBPATH=<prefix-path>/share/xtb export SCINE_MODULE_PATH=$SCINE_MODULE_PATH:<prefix-path>/lib
Afterwards, SCINE programs such as ReaDuct will pick up XTB’s existence and it will be possible to request the implemented methods.
The SCINE XTB wrapper is also available via Python.
The underlying SCINE module can be loaded and its implemented calculators
accessed using the standard
scine_utilities Python bindings.
A minimal workflow could look like this:
import scine_utilities as su import scine_xtb_wrapper # Generate Structure structure = su.AtomCollection() structure.elements = [su.ElementType.H, su.ElementType.H] structure.positions = [[-0.7, 0, 0], [0.7, 0, 0]] # Get calculator manager = su.core.ModuleManager() calculator = manager.get('calculator', 'GFN2') # Configure calculator calculator.structure = structure calculator.set_required_properties([su.Property.Energy, su.Property.Gradients]) # Calculate results = calculator.calculate() print(results.energy) print(results.gradients)
How to Cite¶
When publishing results obtained with SCINE we kindly ask you to cite the appropriate references, e.g. the one for ReaDuct. This wrapper does not have its own reference; it should also not be mistaken for the actual xtb code it wraps.
For the latter code and its citations, we refer you to the original xtb repository. There you will find the references of the actual methods used. They are listed in the README.md.
Support and Contact¶
In case you should encounter problems or bugs with the wrapper, please write a short message to firstname.lastname@example.org.