| Port details on branch 2022Q2 |
- chimes-calculator Chebyshev Interaction Model for Efficient Simulation
- 1.0.2_1 science
 =0      1.0.2_1Version of this port present on the latest quarterly branch. - Maintainer: yuri@FreeBSD.org
- Port Added: 2022-01-19 07:06:07
- Last Update: 2023-06-27 19:34:34
- Commit Hash: 3d9a815
- License: GPLv3
- WWW:
- https://github.com/rk-lindsey/chimes_calculator
- Description:
- The Chebyshev Interaction Model for Efficient Simulation (ChIMES) is
a machine-learned interatomic potential that can target chemical
reactivity. ChIMES models are able to approach quantum-accuracy
through a systematically improvable explicitly many-bodied basis
comprised of linear combinations of Chebyshev polynomials. ChIMES has
successfully been applied to a number of condensed phase systems,
including water under ambient and extreme conditions, molten carbon,
and liquid carbon monoxide under planetary interior conditions. ChIMES
can also be used as a many-body repulsive energy for the density
functional based tight binding (DFTB) method.
The ChIMES calculator comprises a flexible tool set for evaluating
ChIMES interactions (e.g. in simulations, single point calculations,
etc). Users have the option of directly embedding the ChIMES
calculator within their codes, or evaluating interactions through the
beginner-friendly serial interface, each of which have Python, C++, C,
and FORTRAN API's.
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- Manual pages:
- FreshPorts has no man page information for this port.
- pkg-plist: as obtained via:
make generate-plist - Dependency lines:
-
- chimes-calculator>0:science/chimes-calculator
- To install the port:
- cd /usr/ports/science/chimes-calculator/ && make install clean
- To add the package, run one of these commands:
- pkg install science/chimes-calculator
- pkg install chimes-calculator
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.- PKGNAME: chimes-calculator
- Flavors: there is no flavor information for this port.
- distinfo:
- TIMESTAMP = 1642573773
SHA256 (rk-lindsey-chimes_calculator-v.1.0.2_GH0.tar.gz) = 9795e293b8cf43e04c438a96400905479d0620a05af616abedd09f8f3a61f468
SIZE (rk-lindsey-chimes_calculator-v.1.0.2_GH0.tar.gz) = 1187996
Packages (timestamps in pop-ups are UTC):
- Dependencies
- NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
- Build dependencies:
-
- cmake : devel/cmake-core
- gfortran12 : lang/gcc12
- as : devel/binutils
- Test dependencies:
-
- python3.9 : lang/python39
- Runtime dependencies:
-
- gfortran12 : lang/gcc12
- This port is required by:
- for Libraries
-
- science/dftbplus
Configuration Options:- No options to configure
- Options name:
- science_chimes-calculator
- USES:
- cmake:testing fortran shebangfix python:test
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
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