Summary
Ghemical supports both quantum-mechanics (semi-empirical and ab initio) models and molecular mechanics models (there is an experimental Tripos 5.2-like force field for organic molecules). Also a tool for reduced protein models is included. Geometry optimization, molecular dynamics and a large set of visualization tools are currently available.
Versions
v3.0.0 :: 0 :: gentoo
- Modified
- License
- GPL-2
- Keywords
- ~amd64 ~ppc ~x86
- USE flags
- mopac7 mpqc static-libs
USE flags
General
- mopac7
- Use sci-chemistry/mopac7 for semi-empirical calculations
- mpqc
- Use sci-chemistry/mpqc for quantum-mechanical calculations
- static-libs
- Build static versions of dynamic libraries as well
Dependencies
app-portage / elt-patches : Collection of patches for libtool.eclass
sci-chemistry / mopac7 : Autotooled, updated version of a powerful, fast semi-empirical package
sci-chemistry / mpqc : The Massively Parallel Quantum Chemistry Program
sys-devel / autoconf : Used to create autoconfiguration files
sys-devel / automake : Used to generate Makefile.in from Makefile.am
sys-devel / gnuconfig : Updated config.sub and config.guess file from GNU
sys-devel / libtool : A shared library tool for developers
virtual / blas : Virtual for FORTRAN 77 BLAS implementation
virtual / lapack : Virtual for Linear Algebra Package FORTRAN 77 (LAPACK) implementation
virtual / pkgconfig : Virtual for the pkg-config implementation
Runtime Dependencies
sci-chemistry / mopac7 : Autotooled, updated version of a powerful, fast semi-empirical package
sci-chemistry / mpqc : The Massively Parallel Quantum Chemistry Program
virtual / blas : Virtual for FORTRAN 77 BLAS implementation
virtual / lapack : Virtual for Linear Algebra Package FORTRAN 77 (LAPACK) implementation
Bugs
- 466112
- sci-libs/libghemical-3.0.0 fails to configure - blas library not found due to package expecting tradition blas.so lapack.so symlinks in /usr/lib
- 514352
- sci-libs/libghemical-3.0.0 fails to compile: Failed Running glib-gettextize
- 831798
- sci-libs/libghemical-3.0.0 fails to compile: typerule.cpp:172:22: error: non-constant-expression cannot be narrowed from type size_t (aka unsigned long) to i32s (aka int) in initializer list [-Wc++11-narrowing]
- 850739
- sci-libs/libghemical-3.0.0 installs libtool files (.la) without corresponding static libraries
- 891895
- sci-libs/libghemical-3.0.0 fails to compile (USR-MERGE-SYSTEM): Failed running intltoolize!
Change logs
- David Seifert · gentoo
sci-libs/libghemical: Drop stable keywords
Package-Manager: Portage-2.3.29, Repoman-2.3.9 Closes: https://github.com/gentoo/gentoo/pull/8043 - Justin Lecher · gentoo
sci-libs/libghemical: Drop old
Package-Manager: Portage-2.3.5, Repoman-2.3.2 Signed-off-by: Justin Lecher <jlec@gentoo.org> - Agostino Sarubbo · gentoo
sci-libs/libghemical: ppc stable wrt bug #615570
Package-Manager: Portage-2.3.3, Repoman-2.3.1 RepoMan-Options: --include-arches="ppc" Signed-off-by: Agostino Sarubbo <ago@gentoo.org> - Agostino Sarubbo · gentoo
sci-libs/libghemical: x86 stable wrt bug #615570
Package-Manager: Portage-2.3.3, Repoman-2.3.1 RepoMan-Options: --include-arches="x86" Signed-off-by: Agostino Sarubbo <ago@gentoo.org> - Agostino Sarubbo · gentoo
sci-libs/libghemical: amd64 stable wrt bug #615570
Package-Manager: Portage-2.3.3, Repoman-2.3.1 RepoMan-Options: --include-arches="amd64" Signed-off-by: Agostino Sarubbo <ago@gentoo.org> - Justin Lecher · gentoo
sci-libs/libghemical: Bump EAPI to 6
Package-Manager: Portage-2.3.5, Repoman-2.3.2 Signed-off-by: Justin Lecher <jlec@gentoo.org> - Robin H. Johnson · gentoo
Drop $Id$ per council decision in bug #611234.
Signed-off-by: Robin H. Johnson <robbat2@gentoo.org> - Robin H. Johnson · gentoo
proj/gentoo: Initial commit
This commit represents a new era for Gentoo: Storing the gentoo-x86 tree in Git, as converted from CVS. This commit is the start of the NEW history. Any historical data is intended to be grafted onto this point. Creation process: 1. Take final CVS checkout snapshot 2. Remove ALL ChangeLog* files 3. Transform all Manifests to thin 4. Remove empty Manifests 5. Convert all stale $Header$/$Id$ CVS keywords to non-expanded Git $Id$ 5.1. Do not touch files with -kb/-ko keyword flags. Signed-off-by: Robin H. Johnson <robbat2@gentoo.org> X-Thanks: Alec Warner <antarus@gentoo.org> - did the GSoC 2006 migration tests X-Thanks: Robin H. Johnson <robbat2@gentoo.org> - infra guy, herding this project X-Thanks: Nguyen Thai Ngoc Duy <pclouds@gentoo.org> - Former Gentoo developer, wrote Git features for the migration X-Thanks: Brian Harring <ferringb@gentoo.org> - wrote much python to improve cvs2svn X-Thanks: Rich Freeman <rich0@gentoo.org> - validation scripts X-Thanks: Patrick Lauer <patrick@gentoo.org> - Gentoo dev, running new 2014 work in migration X-Thanks: Michał Górny <mgorny@gentoo.org> - scripts, QA, nagging X-Thanks: All of other Gentoo developers - many ideas and lots of paint on the bikeshed