Initial packaging
Nicholas Breen
5 years ago
| 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 | 12 |
| 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 | 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 |