BSD Portsscience/cpcmx 1.1.0 FreeBSD
Extended conductor-like polarizable continuum solvation model
- System
- FreeBSD
- Repository
- FreeBSD ports
- Maintainer
- [email protected]
- License
- LGPL3+
- Categories
- science
Description
This is an fully Free Software solvation model, based on the original conductor like screening model for realistic solvation (COSMO-RS) model by Klamt et al. in combination with the universal solvation model based on solute electron density (SMD) by Marenich, Cramer and Truhlar.
While there are also parameters in this repository, that are optimized for running this library with ORCA and TURBOMOLE, the published version of this model was built to be run with the semi-empirical GFN2-xTB method. However, the final goal of this project is to deliver a robust Free Software solvation framework, which can be reparametrized for the method of choice.
Install
Binary package:
pkg install cpcmxFrom the ports tree:
cd /usr/ports/science/cpcmx/ && make install cleanTo depend on this port in another port's Makefile:
RUN_DEPENDS= cpcmx>0:science/cpcmx
LIB_DEPENDS= libcpcmx.so:science/cpcmxPackages
The version each package repository carries. “-” means the repository builds no package of it, “n/a” that there is no such repository.
| Repository | aarch64 | amd64 | armv6 | armv7 | i386 |
|---|---|---|---|---|---|
| FreeBSD:14:latest | - | 1.1.0 | - | - | 1.1.0 |
| FreeBSD:14:quarterly | - | 1.1.0 | n/a | - | 1.1.0 |
| FreeBSD:15:latest | - | 1.1.0 | n/a | - | - |
| FreeBSD:15:quarterly | - | 1.1.0 | n/a | n/a | n/a |
| FreeBSD:16:latest | - | 1.1.0 | n/a | n/a | n/a |
| FreeBSD:16:quarterly | n/a | n/a | n/a | n/a | n/a |
Dependencies
As this port's Makefile names them.
Library 3
libmctc-lib.so: science/mctc-liblibnumsa.so: science/numsalibtoml-f.so: textproc/toml-f
Test 1
test-drive>0: devel/test-drive
The full lists below include those, and their dependencies in turn.
Build dependencies 22
Run dependencies 13
No port depends on this one.
Configuration
No options to configure.
- USES
- blaslapack cmake fortran tar:xz
- Service scripts
- none
Files
pkg-plist 36
- bin/cpx
- include/cpcmx/bonding.mod
- include/cpcmx/cpx.mod
- include/cpcmx/cpx_c_api.mod
- include/cpcmx/cpxcalc.mod
- include/cpcmx/crs.mod
- include/cpcmx/crs_broyden.mod
- include/cpcmx/crs_lapack.mod
- include/cpcmx/crs_timer.mod
- include/cpcmx/data.mod
- include/cpcmx/eledata_module.mod
- include/cpcmx/element_dict.mod
- include/cpcmx/globals.mod
- include/cpcmx/initialize_cosmo.mod
- include/cpcmx/internaldb.mod
- include/cpcmx/isodens.mod
- include/cpcmx/pr.mod
- include/cpcmx/profile.mod
- include/cpcmx/qc_calc.mod
- include/cpcmx/sac_mod.mod
- include/cpcmx/sdm.mod
- include/cpcmx/sigma_av.mod
- include/cpcmx/sort.mod
- include/cpcmx/type.mod
- lib/cmake/cpcmx/Findmctc-lib.cmake
- lib/cmake/cpcmx/Findnumsa.cmake
- lib/cmake/cpcmx/Findtest-drive.cmake
- lib/cmake/cpcmx/Findtoml-f.cmake
- lib/cmake/cpcmx/cpcm-x-utils.cmake
- lib/cmake/cpcmx/cpcmx-config-version.cmake
- lib/cmake/cpcmx/cpcmx-config.cmake
- lib/cmake/cpcmx/cpcmx-targets-.cmake
- lib/cmake/cpcmx/cpcmx-targets.cmake
- lib/libcpcmx.so
- lib/libcpcmx.so.1
- lib/libcpcmx.so.1.1.0
distinfo 1
| File | Size | SHA256 |
|---|---|---|
| cpx-1.1.0.tar.xz | 1.3048668e+07 | 255dfa9b70c41580163fa3636125a0103c3b553c52fc8558d3a63f4654cc41c1 |
Master sites 1
- https://github.com/grimme-lab/CPCM-X/releases/download/v1.1.0/
Commit history 0
No commits in the history this site was built from.