| Port details |
- mrchem MultiResolution Chemistry
- 1.1.4 science
 =2      1.1.4Version of this port present on the latest quarterly branch. - Maintainer: yuri@FreeBSD.org
- Port Added: 2022-11-15 03:09:20
- Last Update: 2024-01-18 05:54:06
- Commit Hash: 755aa65
- People watching this port, also watch:: jdictionary, py311-Automat, py311-python-gdsii, py39-PyOpenGL, p5-Sane
- License: GPLv3
- WWW:
- https://github.com/MRChemSoft/mrchem
- Description:
- MRChem is a numerical real-space code for molecular electronic structure
calculations within the self-consistent field (SCF) approximations of quantum
chemistry (Hartree-Fock and Density Functional Theory).
The code is being developed at the Hylleraas Centre for Quantum Molecular
Sciences at UiT - The Arctic University of Norway.
  ¦  ¦  ¦  ¦ 
- Manual pages:
- FreshPorts has no man page information for this port.
- pkg-plist: as obtained via:
make generate-plist - Dependency lines:
-
- To install the port:
- cd /usr/ports/science/mrchem/ && make install clean
- To add the package, run one of these commands:
- pkg install science/mrchem
- pkg install mrchem
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.- PKGNAME: mrchem
- Flavors: there is no flavor information for this port.
- distinfo:
- TIMESTAMP = 1705555985
SHA256 (MRChemSoft-mrchem-v1.1.4_GH0.tar.gz) = 80724ee337d3d48af559342ee090d883c90662d2d60a1c5219a6a18c9bd32d6c
SIZE (MRChemSoft-mrchem-v1.1.4_GH0.tar.gz) = 4241663
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:
-
- nlohmann-json>0 : devel/nlohmann-json
- cmake : devel/cmake-core
- ninja : devel/ninja
- eigen3.pc : math/eigen3
- Library dependencies:
-
- libmrcpp.so : science/mrcpp
- libxcfun.so : science/xcfun
- libmpich.so : net/mpich
- This port is required by:
- for Run
-
- science/py-mrchem
Configuration Options:- ===> The following configuration options are available for mrchem-1.1.4:
ARCH_FLAGS=off: Enable architecture-specific compiler flags
PYTHON=off: Python bindings or support
====> MPI (Message Passing Interface) support: you have to select exactly one of them
NOMPI=off: Build without parallel processing support
MPICH=on: Parallel processing support via MPICH 3
OPENMPI=off: Parallel processing support via Open MPI
===> Use 'make config' to modify these settings
- Options name:
- science_mrchem
- USES:
- cmake:testing compiler:c++14-lang eigen:3 shebangfix mpi:mpich pkgconfig
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
|
Number of commits found: 8
| Commit History - (may be incomplete: for full details, see links to repositories near top of page) |
| Commit | Credits | Log message |
|---|
1.1.4
18 Jan 2024 05:54:06
 |
Yuri Victorovich (yuri) |
science/mrchem: update 1.1.3 → 1.1.4
Reported by: portscout |
1.1.3_1
10 Dec 2023 10:23:11
|
Thierry Thomas (thierry) |
*/*: bump PORTREVISION after the upgrade of MPICH to 4.1.2 |
1.1.3
24 Aug 2023 09:13:41
|
Yuri Victorovich (yuri) |
science/{,py-}mrchem: update 1.1.2 → 1.1.3
Reported by: portscout |
1.1.2_1
23 Apr 2023 09:09:58
|
Gerald Pfeifer (gerald) |
*: Bump PORTREVISIONs for math/mpc update to 1.3.1 |
1.1.2
23 Jan 2023 08:17:39
|
Yuri Victorovich (yuri) |
science/{,py-}mrchem: Update 1.1.1 -> 1.1.2
Reported by: portscout |
1.1.1
04 Dec 2022 06:48:24
|
Yuri Victorovich (yuri) |
science/{,py-}mrchem: Update 1.1.0-20221026 -> 1.1.1
Reported by: portscout |
1.1.0.20221026
01 Dec 2022 18:42:20
|
Yuri Victorovich (yuri) |
*/*: Change DISTVERSION to have a hyphen when it refers to a specific revision
When DISTVERSION contains the real version and a revision modifier,
such modifier should be separated with '-', not '.' |
1.1.0.20221026
15 Nov 2022 03:06:47
|
Yuri Victorovich (yuri) |
science/mrchem: New port: MultiResolution Chemistry |
Number of commits found: 8
|
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