| Port details |
- py-pyberny Optimizer of molecular geometries with respect to the total energy
- 0.6.3_1 science
 =0      0.6.3Version of this port present on the latest quarterly branch. - Maintainer: yuri@FreeBSD.org
- Port Added: 2021-10-16 23:57:26
- Last Update: 2023-04-23 09:09:58
- Commit Hash: 8d3e020
- License: MPL20
- Description:
- PyBerny is an optimizer of molecular geometries with respect to the total
energy, using nuclear gradient information.
In each step, it takes energy and Cartesian gradients as an input, and returns
a new equilibrium structure estimate.
The package implements a single optimization algorithm, which is an amalgam of
several techniques, comprising the quasi-Newton method, redundant internal
coordinates, an iterative Hessian approximation, a trust region scheme, and
linear search. The algorithm is described in more detailed in the documentation.
  ¦  ¦  ¦  ¦  - pkg-plist: as obtained via:
make generate-plist - There is no configure plist information for this port.
- Dependency lines:
-
- ${PYTHON_PKGNAMEPREFIX}pyberny>0:science/py-pyberny@${PY_FLAVOR}
- To install the port:
- cd /usr/ports/science/py-pyberny/ && make install clean
- To add the package, run one of these commands:
- pkg install science/py-pyberny
- pkg install py39-pyberny
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.
NOTE: This is a Python port. Instead of py39-pyberny listed in the above command, you can pick from the names under the Packages section.- PKGNAME: py39-pyberny
- Package flavors (<flavor>: <package>)
- distinfo:
- TIMESTAMP = 1634426542
SHA256 (pyberny-0.6.3.tar.gz) = b4bd9d3d2d58261e8f1d91b8204cc563617044d4b9daf6aae8feee31893cb336
SIZE (pyberny-0.6.3.tar.gz) = 25628
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:
-
- py39-setuptools>=63.1.0 : devel/py-setuptools@py39
- python3.9 : lang/python39
- Test dependencies:
-
- py39-pytest>0 : devel/py-pytest@py39
- python3.9 : lang/python39
- Runtime dependencies:
-
- py39-numpy>=1.16,1<1.25,1 : math/py-numpy@py39
- py39-setuptools>=63.1.0 : devel/py-setuptools@py39
- python3.9 : lang/python39
- There are no ports dependent upon this port
Configuration Options:- No options to configure
- Options name:
- science_py-pyberny
- USES:
- python:3.5+
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
|
| Commit History - (may be incomplete: for full details, see links to repositories near top of page) |
| Commit | Credits | Log message |
|---|
0.6.3_1
23 Apr 2023 09:09:58
 |
Gerald Pfeifer (gerald) |
*: Bump PORTREVISIONs for math/mpc update to 1.3.1 |
0.6.3
11 Jan 2023 15:58:34
|
Dmitry Marakasov (amdmi3) |
*/*: rename CHEESESHOP to PYPI in MASTER_SITES
PR: 267994
Differential revision: D37518
Approved by: bapt |
07 Sep 2022 21:58:51
|
Stefan Eßer (se) |
Remove WWW entries moved into port Makefiles
Commit b7f05445c00f has added WWW entries to port Makefiles based on
WWW: lines in pkg-descr files.
This commit removes the WWW: lines of moved-over URLs from these
pkg-descr files.
Approved by: portmgr (tcberner) |
0.6.3
07 Sep 2022 21:10:59
|
Stefan Eßer (se) |
Add WWW entries to port Makefiles
It has been common practice to have one or more URLs at the end of the
ports' pkg-descr files, one per line and prefixed with "WWW:". These
URLs should point at a project website or other relevant resources.
Access to these URLs required processing of the pkg-descr files, and
they have often become stale over time. If more than one such URL was
present in a pkg-descr file, only the first one was tarnsfered into
the port INDEX, but for many ports only the last line did contain the
port specific URL to further information.
There have been several proposals to make a project URL available as
a macro in the ports' Makefiles, over time.
(Only the first 15 lines of the commit message are shown above  ) |
0.6.3
16 Oct 2021 23:56:19
|
Yuri Victorovich (yuri) |
science/py-pyberny: New port: Optimizer of molecular geometries with respect to
the total energy |
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