diff --git a/debian/changelog b/debian/changelog new file mode 100644 index 0000000..9ddea41 --- /dev/null +++ b/debian/changelog @@ -0,0 +1,5 @@ +votca-xtp (1.5-1) unstable; urgency=medium + + * Initial release. (Closes: #921202) + + -- Nicholas Breen Tue, 05 Feb 2019 18:03:36 -0800 diff --git a/debian/compat b/debian/compat new file mode 100644 index 0000000..48082f7 --- /dev/null +++ b/debian/compat @@ -0,0 +1 @@ +12 diff --git a/debian/control b/debian/control new file mode 100644 index 0000000..24369fb --- /dev/null +++ b/debian/control @@ -0,0 +1,68 @@ +Source: votca-xtp +Section: science +Priority: optional +Maintainer: Debichem Team +Uploaders: Nicholas Breen +Build-Depends: cmake, + debhelper (>= 12), + dh-python, + libboost-filesystem-dev, + libboost-program-options-dev, + libboost-serialization-dev, + libboost-system-dev, + libboost-test-dev, + libboost-timer-dev, + libceres-dev, + libeigen3-dev, + libhdf5-dev, + libsqlite3-dev, + libvotca-csg-dev (>= 1.5), + libvotca-csg-dev (<< 1.6~), + libvotca-tools-dev (>= 1.5), + libvotca-tools-dev (<< 1.6~), + libxc-dev, + pkg-config, + python +Standards-Version: 4.3.0 +Rules-Requires-Root: no +Homepage: http://www.votca.org/ +Vcs-Browser: https://salsa.debian.org/debichem-team/votca-xtp +Vcs-Git: https://salsa.debian.org/debichem-team/votca-xtp.git + +Package: libvotca-xtp-dev +Section: libdevel +Architecture: any +Multi-Arch: same +Depends: libvotca-xtp5 (= ${binary:Version}), ${misc:Depends} +Description: VOTCA's exciton transport library, development kit + VOTCA is a software package which focuses on the analysis of molecular + dynamics data, the development of systematic coarse-graining techniques as + well as methods used for simulating microscopic charge transport in + disordered semiconductors. + . + libvotca-xtp is VOTCA's exciton transport simulation library. This package + contains header files and pkg-config files for programs using VOTCA. + +Package: libvotca-xtp5 +Section: libs +Architecture: any +Multi-Arch: same +Depends: ${misc:Depends}, ${shlibs:Depends} +Description: VOTCA's exciton transport library + VOTCA is a software package which focuses on the analysis of molecular + dynamics data, the development of systematic coarse-graining techniques as + well as methods used for simulating microscopic charge transport in + disordered semiconductors. + . + libvotca-xtp is VOTCA's exciton transport simulation library. + +Package: votca-xtp +Architecture: any +Depends: ${misc:Depends}, ${shlibs:Depends}, ${python:Depends} +Description: VOTCA's exciton transport engine + VOTCA is a software package which focuses on the analysis of molecular + dynamics data, the development of systematic coarse-graining techniques as + well as methods used for simulating microscopic charge transport in + disordered semiconductors. + . + xtp is Votca's exciton transport simulation engine. diff --git a/debian/copyright b/debian/copyright new file mode 100644 index 0000000..c1a5379 --- /dev/null +++ b/debian/copyright @@ -0,0 +1,40 @@ +Format: http://www.debian.org/doc/packaging-manuals/copyright-format/1.0/ +Upstream-Name: votca-xtp +Source: https://github.com/votca/xtp/releases + +Files: * +Copyright: 2018,2019 The VOTCA Development Team +License: Apache-2.0 + Licensed under the Apache License, Version 2.0 (the "License"); + you may not use this file except in compliance with the License. + You may obtain a copy of the License at + . + http://www.apache.org/licenses/LICENSE-2.0 + . + Unless required by applicable law or agreed to in writing, software + distributed under the License is distributed on an "AS IS" BASIS, + WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + See the License for the specific language governing permissions and + limitations under the License. + . + On Debian systems, the complete text of the Apache License 2.0 can + be found in "/usr/share/common-licenses/Apache-2.0" + +Files: debian/* +Copyright: 2019 Debichem team +License: GPL-2+ + This package is free software; you can redistribute it and/or modify + it under the terms of the GNU General Public License as published by + the Free Software Foundation; either version 2 of the License, or + (at your option) any later version. + . + This package is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU General Public License for more details. + . + You should have received a copy of the GNU General Public License + along with this program. If not, see + . + On Debian systems, the complete text of the GNU General + Public License version 2 can be found in "/usr/share/common-licenses/GPL-2". diff --git a/debian/libvotca-xtp-dev.install b/debian/libvotca-xtp-dev.install new file mode 100644 index 0000000..acd1188 --- /dev/null +++ b/debian/libvotca-xtp-dev.install @@ -0,0 +1,5 @@ +usr/lib/*/libvotca_xtp.so +usr/lib/*/pkgconfig/* +usr/include/* +#usr/share/votca/template +#usr/share/man/man7/* diff --git a/debian/libvotca-xtp5.install b/debian/libvotca-xtp5.install new file mode 100644 index 0000000..923c124 --- /dev/null +++ b/debian/libvotca-xtp5.install @@ -0,0 +1 @@ +usr/lib/*/libvotca_xtp.so.* diff --git a/debian/man/xtp_basisset.1 b/debian/man/xtp_basisset.1 new file mode 100644 index 0000000..72a6f5b --- /dev/null +++ b/debian/man/xtp_basisset.1 @@ -0,0 +1,41 @@ +.\" DO NOT MODIFY THIS FILE! It was generated by help2man 1.47.8. +.TH XTP_BASISSET "1" "February 2019" "xtp_basisset 1.5" "User Commands" +.SH NAME +xtp_basisset \- Creates votca xml basissetfiles from NWCHEM basissetfiles +.SH DESCRIPTION +================================================== +.br +======== VOTCA (http://www.votca.org) ======== +.br +================================================== +.PP +THE VOTCA::XTP converter basissetfiles +.PP +please submit bugs to bugs@votca.org +.br +xtp_update, version 1.5 +.PP +Creates votca xml basissetfiles from NWCHEM basissetfiles +.SS "optional arguments:" +.TP +\fB\-h\fR, \fB\-\-help\fR +show this help message and +exit +.TP +\fB\-f\fR INPUT, \fB\-\-input\fR INPUT +NWchem file containing the +basisset or Turbomole folder +with element names. +.TP +\fB\-o\fR OUTPUTFILE, \fB\-\-outputvotca\fR OUTPUTFILE +Path of votca outputfile +.TP +\fB\-t\fR TURBOBASIS, \fB\-\-turbomolebasisset\fR TURBOBASIS +For turbomole specify the +basisset that is supposed to +be extracted from Files, for +auxbasis sets the basisset +the aux basisset is supposed +to be used for. +.SH "SEE ALSO" +http://www.votca.org/ diff --git a/debian/man/xtp_makeauxbasis.1 b/debian/man/xtp_makeauxbasis.1 new file mode 100644 index 0000000..031b6cf --- /dev/null +++ b/debian/man/xtp_makeauxbasis.1 @@ -0,0 +1,45 @@ +.TH XTP_MAKEAUXBASIS "1" "February 2019" "xtp_makeauxbasis 1.5" "User Commands" +.SH NAME +xtp_makeauxbasis \- Creates votca xml aux-basissetfiles from votca basissetfiles +.SH DESCRIPTION +================================================== +.br +======== VOTCA (http://www.votca.org) ======== +.br +================================================== +.PP +THE VOTCA::XTP creator aux\-basissetfiles +.PP +please submit bugs to bugs@votca.org +.br +xtp_update, version 1.5 +.PP +Creates votca xml aux\-basissetfiles from votca basissetfiles +.SS "optional arguments:" +.TP +\fB\-h\fR, \fB\-\-help\fR +show this help message and exit +.TP +\fB\-f\fR BASISFILE, \fB\-\-basisfile\fR BASISFILE +xtp basissetfile +.TP +\fB\-o\fR OUTFILE, \fB\-\-outfile\fR OUTFILE +optional file to write basisset to +.TP +\fB\-g\fR GROUPING, \fB\-\-grouping\fR GROUPING +Cutoff at which basisfunctions are +grouped together in deviation from the +arithmetic mean; Default 0.1 +.TP +\fB\-c\fR CUTOFF, \fB\-\-cutoff\fR CUTOFF +Cutoff for very localised +basisfunctions; Default 60 +.TP +\fB\-e\fR ELEMENT, \fB\-\-element\fR ELEMENT +Print out only the element specified +.TP +\fB\-l\fR LMAX, \fB\-\-lmax\fR LMAX +maximum angular momentum in aux +basisset: Default:4 +.SH "SEE ALSO" +http://www.votca.org/ diff --git a/debian/man/xtp_update_exciton.1 b/debian/man/xtp_update_exciton.1 new file mode 100644 index 0000000..aa3cfda --- /dev/null +++ b/debian/man/xtp_update_exciton.1 @@ -0,0 +1,27 @@ +.\" DO NOT MODIFY THIS FILE! It was generated by help2man 1.47.8. +.TH XTP_UPDATE_EXCITON "1" "February 2019" "xtp_update_exciton 1.5" "User Commands" +.SH NAME +xtp_update_exciton \- Updates the state file for singlets and triplets + optional arguments +.SH DESCRIPTION +================================================== +.br +======== VOTCA (http://www.votca.org) ======== +.br +================================================== +.PP +THE VOTCA::XTP STATE\-FILE UPDATER FOR EXCITON EXTENSION +.PP +please submit bugs to bugs@votca.org +.br +xtp_update_exciton, version 1.5 +.PP +Updates the CTP state file to additionally use singlets and triplets + +.SS "optional arguments:" +.TP +\fB\-h\fR, \fB\-\-help\fR +show this help message and exit +.TP +\fB\-f\fR SQLFILE, \fB\-\-file\fR SQLFILE +State file to update. +.SH "SEE ALSO" +http://www.votca.org/ diff --git a/debian/rules b/debian/rules new file mode 100755 index 0000000..331fb16 --- /dev/null +++ b/debian/rules @@ -0,0 +1,21 @@ +#!/usr/bin/make -f +#export DH_VERBOSE = 1 + +export DEB_BUILD_MAINT_OPTIONS = hardening=+all +export DEB_LDFLAGS_MAINT_APPEND = -Wl,--as-needed + +export CTEST_OUTPUT_ON_FAILURE = On + +override_dh_auto_configure: + dh_auto_configure -- -DENABLE_TESTING=On -DBUILD_MANPAGES=On + +# Some tests are unstable. Run them, but don't fail on them just yet. +override_dh_auto_test: + -dh_auto_test + +override_dh_installman: + dh_installman --sourcedir=$(CURDIR)/debian/man + +%: + dh $@ --with python2 + diff --git a/debian/source/format b/debian/source/format new file mode 100644 index 0000000..163aaf8 --- /dev/null +++ b/debian/source/format @@ -0,0 +1 @@ +3.0 (quilt) diff --git a/debian/upstream/metadata b/debian/upstream/metadata new file mode 100644 index 0000000..a487f39 --- /dev/null +++ b/debian/upstream/metadata @@ -0,0 +1,19 @@ +Name: votca-xtp +Homepage: http://www.votca.org +Contact: devs@votca.org +Bug-Database: https://github.com/votca/xtp/issues +Bug-Submit: https://github.com/votca/xtp/issues/new +Cite-As: VOTCA +Changelog: https://raw.githubusercontent.com/votca/xtp/master/CHANGELOG.md +Reference: + - Author: Jens Wehner, Lothar Brombacher, Joshua Brown, Christoph Junghans, Onur Çaylak, Yuriy Khalak, Pranav Madhikar, Gianluca Tirimbò, Björn Baumeier + Title: "Electronic Excitations in Complex Molecular Environments: Many-Body Green’s Functions Theory in VOTCA-XTP" + Journal: J. Chem. Theo. Comp. + Year: 2018 + Volume: 14 + Pages: 6253--6268 + URL: https://pubs.acs.org/doi/10.1021/acs.jctc.8b00617 + DOI: 10.1021/acs.jctc.8b00617 +Other-References: http://www.votca.org/citations +Repository: https://github.com/votca/xtp.git +Repository-Browse: https://github.com/votca/xtp diff --git a/debian/votca-xtp.install b/debian/votca-xtp.install new file mode 100644 index 0000000..e1e4871 --- /dev/null +++ b/debian/votca-xtp.install @@ -0,0 +1,4 @@ +usr/share/votca/* +usr/bin/* +usr/share/man/man1/* + diff --git a/debian/votca-xtp.lintian-overrides b/debian/votca-xtp.lintian-overrides new file mode 100644 index 0000000..99cae5a --- /dev/null +++ b/debian/votca-xtp.lintian-overrides @@ -0,0 +1,3 @@ +file-name-contains-wildcard-character usr/share/votca/xtp/basis_sets/6-311+G**.xml +file-name-contains-wildcard-character usr/share/votca/xtp/basis_sets/6-31G**.xml + diff --git a/debian/votca-xtp.manpages b/debian/votca-xtp.manpages new file mode 100644 index 0000000..7440edc --- /dev/null +++ b/debian/votca-xtp.manpages @@ -0,0 +1,3 @@ +xtp_basisset.1 +xtp_makeauxbasis.1 +xtp_update_exciton.1 diff --git a/debian/watch b/debian/watch new file mode 100644 index 0000000..bab10fa --- /dev/null +++ b/debian/watch @@ -0,0 +1,2 @@ +version=3 +https://github.com/votca/xtp/releases .*/archive/v([\d.]+)\.tar\.(?:bz2|gz)