python3-amp 0.6-3 (amd64 binary) in ubuntu bionic
Amp is an open-source package designed to easily bring machine-learning to
atomistic calculations. This project is being developed at Brown University in
the School of Engineering, primarily by Andrew Peterson and Alireza Khorshidi,
and is released under the GNU General Public License. Amp allows for the
modular representation of the potential energy surface, allowing the user to
specify or create descriptor and regression methods.
.
Amp is designed to integrate closely with the Atomic Simulation Environment
(ASE). As such, the interface is in pure python, although several
compute-heavy parts of the underlying code also have fortran versions to
accelerate the calculations. The close integration with ASE means that any
calculator that works with ASE ─ including EMT, GPAW, DACAPO, VASP, NWChem,
and Gaussian ─ can easily be used as the parent method.
.
This package provides the python 3 modules.
Details
- Package version:
- 0.6-3
- Status:
- Published
- Component:
- universe
- Priority:
- Optional
Downloadable files
- python3-amp_0.6-3_amd64.deb (200.4 KiB)