Port details |
- multicharge Electronegativity equilibration model for atomic partial charges
- 0.2.0_2 science =0 0.2.0_2Version of this port present on the latest quarterly branch.
- Maintainer: yuri@FreeBSD.org
- Port Added: 2022-01-04 20:27:18
- Last Update: 2023-12-12 19:03:50
- Commit Hash: ab17137
- License: APACHE20
- WWW:
- https://github.com/grimme-lab/mstore
- Description:
- mstore is molecular structure store for testing.
It allows to store molecular structures in computational chemistry
software.
- ¦ ¦ ¦ ¦
- Manual pages:
- FreshPorts has no man page information for this port.
- pkg-plist: as obtained via:
make generate-plist - Dependency lines:
-
- multicharge>0:science/multicharge
- To install the port:
- cd /usr/ports/science/multicharge/ && make install clean
- To add the package, run one of these commands:
- pkg install science/multicharge
- pkg install multicharge
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.- PKGNAME: multicharge
- Flavors: there is no flavor information for this port.
- distinfo:
- TIMESTAMP = 1651805908
SHA256 (grimme-lab-multicharge-v0.2.0_GH0.tar.gz) = 953e2ace2f4035b1fa8ecf680f90b5ce6ad5caae17c8d8ccbc2578b92b69d3e7
SIZE (grimme-lab-multicharge-v0.2.0_GH0.tar.gz) = 38484
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:
-
- mstore>0 : science/mstore
- cmake : devel/cmake-core
- gfortran12 : lang/gcc12
- as : devel/binutils
- Runtime dependencies:
-
- gfortran12 : lang/gcc12
- Library dependencies:
-
- libmctc-lib.so : science/mctc-lib
- libopenblas.so : math/openblas
- This port is required by:
- for Libraries
-
- science/dftd4
- science/tblite
Configuration Options:
- No options to configure
- Options name:
- science_multicharge
- USES:
- cmake:testing fortran
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
|
Number of commits found: 7
Commit History - (may be incomplete: for full details, see links to repositories near top of page) |
Commit | Credits | Log message |
0.2.0_2 12 Dec 2023 19:03:50 |
Thierry Thomas (thierry) |
*/*: bump PORTREVISION after the upgrade of OpenBLAS
PR: 273219 |
0.2.0_1 23 Apr 2023 09:09:58 |
Gerald Pfeifer (gerald) |
*: Bump PORTREVISIONs for math/mpc update to 1.3.1 |
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) |
0.2.0 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 ) |
0.2.0 06 May 2022 06:21:10 |
Yuri Victorovich (yuri) |
science/multicharge: Update 0.1.2 -> 0.2.0
Reported by: portscout |
0.1.2_1 18 Jan 2022 20:12:05 |
Yuri Victorovich (yuri) |
*/*: In 7 ports remove GNU-10.3.0 from install paths
This makes them prone to breaking when GCC version is changed.
Reported by: diizzy@ |
0.1.2 04 Jan 2022 20:26:13 |
Yuri Victorovich (yuri) |
science/multicharge: New port: Electronegativity equilibration model for atomic
partial charges |
Number of commits found: 7
|