hiPhive

hiPhive is a tool for efficiently extracting high-order force constants from atomistic simulations, most commonly density functional theory calculations. A detailed description of the functionality provided as well as an extensive tutorial can be found in the user guide

hiPhive is written in Python, which allows easy integration with countless first-principles codes and analysis tools accessible in Python, and allows for a simple and intuitive user interface. For example using the following snippet one can train a force constant potential:

cs = ClusterSpace(primitive_cell, cutoffs)
sc = StructureContainer(cs, list_of_training_structure)
opt = Optimizer(sc.get_fit_data())
opt.train()
fcp = ForceConstantPotential(cs, opt.parameters)

after wich it can be used in various ways, e.g., for generating phonon dispersions, computing phonon lifetimes, or running molecular dynamics simulations.

Installation

hiPhive can be installed via pip:

pip3 install hiphive

If you want to get the absolutely latest (development) version you can clone the repo and then install hiPhive via:

git clone git@gitlab.com:materials-modeling/hiphive.git
cd hiphive
python3 setup.py install --user

hiPhive requires Python3 and invokes functionality from several external libraries including the atomic simulation environment, spglib and SymPy. Please note that the dependency on scikit-learn is not enforced during installation via pip. Please consult the installation section of the user guide for details.

Authors

Fredrik Eriksson
Erik Fransson
Paul Erhart

hiPhive has been developed at Chalmers University of Technology in Gothenburg, Sweden, in the Materials and Surface Theory division at the Department of Physics.

Metadata

Release files for hiPhive 0.3

For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.

Source distribution (sdist)

Source distribution for hiPhive 0.3
File	Size	Uploaded
hiphive-0.3.tar.gz	66.8 kB	Dec 18, 2018	Details

Built distribution (wheel)

Table of built distributions (wheels) for hiPhive 0.3
File	Interpreter	ABI	Platform	Reset
hiphive-0.3-py2.py3-none-any.whl 89.5 kB Dec 18, 2018	Python 3, Python 2	none	any	Details

Total release size: 156.3 kB

Release files / hiphive-0.3.tar.gz

Download URL	hiphive-0.3.tar.gz
Size	66.8 kB
Tags	Source
SHA-256 checksum How to use checksums	`c8682e1b0410b5083d1a9ef4e28a5bef86cf735f4672fe2722da2746bf613071`
BLAKE2b-256 checksum How to use checksums	`52277307bef785512aa9f61c5718f52a2028493e5ccb53f4aa1a35bf44e2f417`
Upload date	Dec 18, 2018
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/1.12.1 pkginfo/1.4.2 requests/2.18.4 setuptools/40.6.2 requests-toolbelt/0.8.0 tqdm/4.23.1 CPython/3.6.7`

Release files / hiphive-0.3-py2.py3-none-any.whl

Download URL	hiphive-0.3-py2.py3-none-any.whl
Size	89.5 kB
Tags	Python 2 Python 3
SHA-256 checksum How to use checksums	`e0e6340f0258c882a31b44b63f789ea217fd552cfbb35fcd06cda0890d840222`
BLAKE2b-256 checksum How to use checksums	`c63cbe9f19b482355dadb256fd4cf3f5fe6f06a470ceff1bf8bf35265ce23e9c`
Upload date	Dec 18, 2018
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/1.12.1 pkginfo/1.4.2 requests/2.18.4 setuptools/40.6.2 requests-toolbelt/0.8.0 tqdm/4.23.1 CPython/3.6.7`