1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
|
Source: mpqc
Priority: optional
Section: science
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>
Build-Depends: autotools-dev (>> 20100122.1~),
bison,
chrpath,
debhelper (>> 8),
doxygen,
flex,
gfortran,
libblas-dev,
liblapack-dev,
libint-dev,
mpi-default-bin,
mpi-default-dev,
perl,
tk
Standards-Version: 3.9.2
Homepage: http://www.mpqc.org
Vcs-Browser: http://svn.debian.org/wsvn/debichem/unstable/mpqc/
Vcs-Svn: svn://svn.debian.org/svn/debichem/unstable/mpqc/
DM-Upload-Allowed: yes
Package: mpqc
Architecture: any
Depends: libsc-data (= ${source:Version}),
mpi-default-bin,
${misc:Depends},
${shlibs:Depends}
Breaks: mpqc-openmpi (<< 2.3.1-7)
Replaces: mpqc-openmpi (<< 2.3.1-7)
Suggests: mpqc-support
Description: Massively Parallel Quantum Chemistry Program
MPQC is an ab-inito quantum chemistry program. It is especially designed
to compute molecules in a highly parallelized fashion.
.
It can compute energies and gradients for the following methods:
* Closed shell and general restricted open shell Hartree-Fock (HF)
* Density Functional Theory (DFT)
* Closed shell second-order Moeller-Plesset pertubation theory (MP2)
.
Additionally, it can compute energies for the following methods:
* Open shell MP2 and closed shell explicitly correlated MP2 theory (MP2-R12)
* Second order open shell pertubation theory (OPT2[2])
* Z-averaged pertubation theory (ZAPT2)
.
It also includes an internal coordinate geometry optimizer.
.
MPQC is built upon the Scientific Computing Toolkit (SC).
Package: mpqc-openmpi
Architecture: all
Section: oldlibs
Priority: extra
Depends: mpqc (>= 2.3.1-7), ${misc:Depends}
Breaks: mpqc (<< 2.3.1-7)
Description: Massively Parallel Quantum Chemistry Program (OpenMPI transitional package)
MPQC is an ab-inito quantum chemistry program. It is especially designed
to compute molecules in a highly parallelized fashion.
.
This package merely depends on the main (MPI-enabled) mpqc package.
Package: libsc-dev
Architecture: any
Section: libdevel
Depends: libsc7 (= ${binary:Version}),
mpi-default-dev,
${misc:Depends},
${shlibs:Depends}
Suggests: libsc-doc
Description: Scientific Computing Toolkit (development files)
The Scientific Computing toolkit (SC) provides C++ class libraries for
scientific computation. Included are classes for managing memory, saving and
restoring the state of objects, reading objects from an input file, parallel
communication, matrix algebra, among others.
.
Class libraries supporting quantum chemistry applications are provided with
this distribution of SC.
.
This package includes the static libraries and header files.
Package: libsc7
Architecture: any
Section: libs
Depends: libsc-data (= ${source:Version}), ${misc:Depends}, ${shlibs:Depends}
Description: Scientific Computing Toolkit (library)
The Scientific Computing toolkit (SC) provides C++ class libraries for
scientific computation. Included are classes for managing memory, saving and
restoring the state of objects, reading objects from an input file, parallel
communication, matrix algebra, among others.
.
Class libraries supporting quantum chemistry applications are provided with
this distribution of SC.
.
This package includes the shared libraries.
Package: libsc-data
Architecture: all
Section: libs
Depends: ${misc:Depends}, ${shlibs:Depends}
Replaces: mpqc (<< 2.3.1-5)
Description: Scientific Computing Toolkit (basis set and atom data)
The Scientific Computing toolkit (SC) provides C++ class libraries for
scientific computation. Included are classes for managing memory, saving and
restoring the state of objects, reading objects from an input file, parallel
communication, matrix algebra, among others.
.
Class libraries supporting quantum chemistry applications are provided with
this distribution of SC.
.
This package includes the basis set and atom data.
Package: libsc-doc
Architecture: all
Section: doc
Depends: ${misc:Depends}
Description: Scientific Computing Toolkit (documentation)
The Scientific Computing toolkit (SC) provides C++ class libraries for
scientific computation. Included are classes for managing memory, saving and
restoring the state of objects, reading objects from an input file, parallel
communication, matrix algebra, among others.
.
This package includes the HTML-documentation and the manpages of the classes.
Package: mpqc-support
Architecture: any
Depends: mpqc, tk, ${misc:Depends}, ${perl:Depends}, ${shlibs:Depends}
Description: Massively Parallel Quantum Chemistry Program (support tools)
MPQC is an ab-inito quantum chemistry program. It is especially designed
to compute molecules in a highly parallelized fashion.
.
This package includes Perl modules to parse the output, Emacs-modes to
facilitate editing mpqc files and molrender, a program to output the
molecules in OOGL-format.
|
