Package list votca-xtp / debian/1.5-1
Initial packaging Nicholas Breen 2 years ago
16 changed file(s) with 286 addition(s) and 0 deletion(s). Raw diff Collapse all Expand all
0 votca-xtp (1.5-1) unstable; urgency=medium
1
2 * Initial release. (Closes: #921202)
3
4 -- Nicholas Breen <nbreen@debian.org> Tue, 05 Feb 2019 18:03:36 -0800
0 Source: votca-xtp
1 Section: science
2 Priority: optional
3 Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
4 Uploaders: Nicholas Breen <nbreen@debian.org>
5 Build-Depends: cmake,
6 debhelper (>= 12),
7 dh-python,
8 libboost-filesystem-dev,
9 libboost-program-options-dev,
10 libboost-serialization-dev,
11 libboost-system-dev,
12 libboost-test-dev,
13 libboost-timer-dev,
14 libceres-dev,
15 libeigen3-dev,
16 libhdf5-dev,
17 libsqlite3-dev,
18 libvotca-csg-dev (>= 1.5),
19 libvotca-csg-dev (<< 1.6~),
20 libvotca-tools-dev (>= 1.5),
21 libvotca-tools-dev (<< 1.6~),
22 libxc-dev,
23 pkg-config,
24 python
25 Standards-Version: 4.3.0
26 Rules-Requires-Root: no
27 Homepage: http://www.votca.org/
28 Vcs-Browser: https://salsa.debian.org/debichem-team/votca-xtp
29 Vcs-Git: https://salsa.debian.org/debichem-team/votca-xtp.git
30
31 Package: libvotca-xtp-dev
32 Section: libdevel
33 Architecture: any
34 Multi-Arch: same
35 Depends: libvotca-xtp5 (= ${binary:Version}), ${misc:Depends}
36 Description: VOTCA's exciton transport library, development kit
37 VOTCA is a software package which focuses on the analysis of molecular
38 dynamics data, the development of systematic coarse-graining techniques as
39 well as methods used for simulating microscopic charge transport in
40 disordered semiconductors.
41 .
42 libvotca-xtp is VOTCA's exciton transport simulation library. This package
43 contains header files and pkg-config files for programs using VOTCA.
44
45 Package: libvotca-xtp5
46 Section: libs
47 Architecture: any
48 Multi-Arch: same
49 Depends: ${misc:Depends}, ${shlibs:Depends}
50 Description: VOTCA's exciton transport library
51 VOTCA is a software package which focuses on the analysis of molecular
52 dynamics data, the development of systematic coarse-graining techniques as
53 well as methods used for simulating microscopic charge transport in
54 disordered semiconductors.
55 .
56 libvotca-xtp is VOTCA's exciton transport simulation library.
57
58 Package: votca-xtp
59 Architecture: any
60 Depends: ${misc:Depends}, ${shlibs:Depends}, ${python:Depends}
61 Description: VOTCA's exciton transport engine
62 VOTCA is a software package which focuses on the analysis of molecular
63 dynamics data, the development of systematic coarse-graining techniques as
64 well as methods used for simulating microscopic charge transport in
65 disordered semiconductors.
66 .
67 xtp is Votca's exciton transport simulation engine.
0 Format: http://www.debian.org/doc/packaging-manuals/copyright-format/1.0/
1 Upstream-Name: votca-xtp
2 Source: https://github.com/votca/xtp/releases
3
4 Files: *
5 Copyright: 2018,2019 The VOTCA Development Team
6 License: Apache-2.0
7 Licensed under the Apache License, Version 2.0 (the "License");
8 you may not use this file except in compliance with the License.
9 You may obtain a copy of the License at
10 .
11 http://www.apache.org/licenses/LICENSE-2.0
12 .
13 Unless required by applicable law or agreed to in writing, software
14 distributed under the License is distributed on an "AS IS" BASIS,
15 WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
16 See the License for the specific language governing permissions and
17 limitations under the License.
18 .
19 On Debian systems, the complete text of the Apache License 2.0 can
20 be found in "/usr/share/common-licenses/Apache-2.0"
21
22 Files: debian/*
23 Copyright: 2019 Debichem team <debichem-devel@lists.alioth.debian.org>
24 License: GPL-2+
25 This package is free software; you can redistribute it and/or modify
26 it under the terms of the GNU General Public License as published by
27 the Free Software Foundation; either version 2 of the License, or
28 (at your option) any later version.
29 .
30 This package is distributed in the hope that it will be useful,
31 but WITHOUT ANY WARRANTY; without even the implied warranty of
32 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
33 GNU General Public License for more details.
34 .
35 You should have received a copy of the GNU General Public License
36 along with this program. If not, see <http://www.gnu.org/licenses/>
37 .
38 On Debian systems, the complete text of the GNU General
39 Public License version 2 can be found in "/usr/share/common-licenses/GPL-2".
0 usr/lib/*/libvotca_xtp.so
1 usr/lib/*/pkgconfig/*
2 usr/include/*
3 #usr/share/votca/template
4 #usr/share/man/man7/*
0 usr/lib/*/libvotca_xtp.so.*
0 .\" DO NOT MODIFY THIS FILE! It was generated by help2man 1.47.8.
1 .TH XTP_BASISSET "1" "February 2019" "xtp_basisset 1.5" "User Commands"
2 .SH NAME
3 xtp_basisset \- Creates votca xml basissetfiles from NWCHEM basissetfiles
4 .SH DESCRIPTION
5 ==================================================
6 .br
7 ======== VOTCA (http://www.votca.org) ========
8 .br
9 ==================================================
10 .PP
11 THE VOTCA::XTP converter basissetfiles
12 .PP
13 please submit bugs to bugs@votca.org
14 .br
15 xtp_update, version 1.5
16 .PP
17 Creates votca xml basissetfiles from NWCHEM basissetfiles
18 .SS "optional arguments:"
19 .TP
20 \fB\-h\fR, \fB\-\-help\fR
21 show this help message and
22 exit
23 .TP
24 \fB\-f\fR INPUT, \fB\-\-input\fR INPUT
25 NWchem file containing the
26 basisset or Turbomole folder
27 with element names.
28 .TP
29 \fB\-o\fR OUTPUTFILE, \fB\-\-outputvotca\fR OUTPUTFILE
30 Path of votca outputfile
31 .TP
32 \fB\-t\fR TURBOBASIS, \fB\-\-turbomolebasisset\fR TURBOBASIS
33 For turbomole specify the
34 basisset that is supposed to
35 be extracted from Files, for
36 auxbasis sets the basisset
37 the aux basisset is supposed
38 to be used for.
39 .SH "SEE ALSO"
40 http://www.votca.org/
0 .TH XTP_MAKEAUXBASIS "1" "February 2019" "xtp_makeauxbasis 1.5" "User Commands"
1 .SH NAME
2 xtp_makeauxbasis \- Creates votca xml aux-basissetfiles from votca basissetfiles
3 .SH DESCRIPTION
4 ==================================================
5 .br
6 ======== VOTCA (http://www.votca.org) ========
7 .br
8 ==================================================
9 .PP
10 THE VOTCA::XTP creator aux\-basissetfiles
11 .PP
12 please submit bugs to bugs@votca.org
13 .br
14 xtp_update, version 1.5
15 .PP
16 Creates votca xml aux\-basissetfiles from votca basissetfiles
17 .SS "optional arguments:"
18 .TP
19 \fB\-h\fR, \fB\-\-help\fR
20 show this help message and exit
21 .TP
22 \fB\-f\fR BASISFILE, \fB\-\-basisfile\fR BASISFILE
23 xtp basissetfile
24 .TP
25 \fB\-o\fR OUTFILE, \fB\-\-outfile\fR OUTFILE
26 optional file to write basisset to
27 .TP
28 \fB\-g\fR GROUPING, \fB\-\-grouping\fR GROUPING
29 Cutoff at which basisfunctions are
30 grouped together in deviation from the
31 arithmetic mean; Default 0.1
32 .TP
33 \fB\-c\fR CUTOFF, \fB\-\-cutoff\fR CUTOFF
34 Cutoff for very localised
35 basisfunctions; Default 60
36 .TP
37 \fB\-e\fR ELEMENT, \fB\-\-element\fR ELEMENT
38 Print out only the element specified
39 .TP
40 \fB\-l\fR LMAX, \fB\-\-lmax\fR LMAX
41 maximum angular momentum in aux
42 basisset: Default:4
43 .SH "SEE ALSO"
44 http://www.votca.org/
0 .\" DO NOT MODIFY THIS FILE! It was generated by help2man 1.47.8.
1 .TH XTP_UPDATE_EXCITON "1" "February 2019" "xtp_update_exciton 1.5" "User Commands"
2 .SH NAME
3 xtp_update_exciton \- Updates the state file for singlets and triplets + optional arguments
4 .SH DESCRIPTION
5 ==================================================
6 .br
7 ======== VOTCA (http://www.votca.org) ========
8 .br
9 ==================================================
10 .PP
11 THE VOTCA::XTP STATE\-FILE UPDATER FOR EXCITON EXTENSION
12 .PP
13 please submit bugs to bugs@votca.org
14 .br
15 xtp_update_exciton, version 1.5
16 .PP
17 Updates the CTP state file to additionally use singlets and triplets +
18 .SS "optional arguments:"
19 .TP
20 \fB\-h\fR, \fB\-\-help\fR
21 show this help message and exit
22 .TP
23 \fB\-f\fR SQLFILE, \fB\-\-file\fR SQLFILE
24 State file to update.
25 .SH "SEE ALSO"
26 http://www.votca.org/
0 #!/usr/bin/make -f
1 #export DH_VERBOSE = 1
2
3 export DEB_BUILD_MAINT_OPTIONS = hardening=+all
4 export DEB_LDFLAGS_MAINT_APPEND = -Wl,--as-needed
5
6 export CTEST_OUTPUT_ON_FAILURE = On
7
8 override_dh_auto_configure:
9 dh_auto_configure -- -DENABLE_TESTING=On -DBUILD_MANPAGES=On
10
11 # Some tests are unstable. Run them, but don't fail on them just yet.
12 override_dh_auto_test:
13 -dh_auto_test
14
15 override_dh_installman:
16 dh_installman --sourcedir=$(CURDIR)/debian/man
17
18 %:
19 dh $@ --with python2
20
0 3.0 (quilt)
0 Name: votca-xtp
1 Homepage: http://www.votca.org
2 Contact: devs@votca.org
3 Bug-Database: https://github.com/votca/xtp/issues
4 Bug-Submit: https://github.com/votca/xtp/issues/new
5 Cite-As: VOTCA
6 Changelog: https://raw.githubusercontent.com/votca/xtp/master/CHANGELOG.md
7 Reference:
8 - Author: Jens Wehner, Lothar Brombacher, Joshua Brown, Christoph Junghans, Onur Çaylak, Yuriy Khalak, Pranav Madhikar, Gianluca Tirimbò, Björn Baumeier
9 Title: "Electronic Excitations in Complex Molecular Environments: Many-Body Green’s Functions Theory in VOTCA-XTP"
10 Journal: J. Chem. Theo. Comp.
11 Year: 2018
12 Volume: 14
13 Pages: 6253--6268
14 URL: https://pubs.acs.org/doi/10.1021/acs.jctc.8b00617
15 DOI: 10.1021/acs.jctc.8b00617
16 Other-References: http://www.votca.org/citations
17 Repository: https://github.com/votca/xtp.git
18 Repository-Browse: https://github.com/votca/xtp
0 usr/share/votca/*
1 usr/bin/*
2 usr/share/man/man1/*
3
0 file-name-contains-wildcard-character usr/share/votca/xtp/basis_sets/6-311+G**.xml
1 file-name-contains-wildcard-character usr/share/votca/xtp/basis_sets/6-31G**.xml
2
0 xtp_basisset.1
1 xtp_makeauxbasis.1
2 xtp_update_exciton.1
0 version=3
1 https://github.com/votca/xtp/releases .*/archive/v([\d.]+)\.tar\.(?:bz2|gz)