Commit graph

581 commits

Author SHA1 Message Date
ryoon
a8e8c5c75e *: Recursive revbump from boost-1.75.0 2021-01-01 08:24:33 +00:00
pin
1505db3609 Add biology/molsketch 2020-12-18 22:30:28 +00:00
pin
21a6a90f76 biology/molsketch: import version 0.7.0
Originally packaged by Kamil Rytarowski (v0.6.0) on wip kindly responding
to a request of mine.

Molsketch is a 2D molecular editing tool. Its goal is to help you draw
molecules quick and easily. Of course you're creation can be exported
afterwards in high quality in a number of vector and bitmap formats.

Features:

 * open, save and import in all formats supported by the OpenBabel(tm)
   library
 * export to Scalable Vector Graphics (SVG) and a number of common used
   bitmap formats
 * print and export your document to PDF
2020-12-18 22:29:11 +00:00
nia
f6dd9d2f87 Revbump packages with a runtime Python dep but no version prefix.
For the Python 3.8 default switch.
2020-12-04 20:44:57 +00:00
ryoon
2831546220 *: Recursive revbump from textproc/icu-68.1 2020-11-05 09:07:25 +00:00
ryoon
4675ccbc79 *: Recursive revbump from textproc/icu-68.1 2020-11-05 09:06:42 +00:00
bsiegert
2087f30280 openbabel: do not download dependencies during build
Explicitly depend against maeparser, coordgenlibs and rapidjson, so that
the build does not download the current version from github (!).

Also fix the coordgenlibs detection logic -- this is also submitted
upstream.

Fixes PR pkg/55755
2020-11-04 19:54:12 +00:00
bsiegert
e31ffa14e6 New package, coordgenlibs-1.4.2.
Part of PR pkg/55755.

This is Schroedinger, Inc's 2D coordinate generation.  It was formerly
proprietary code, but is now released under the BSD license.

The emphasis of these algorithms are on quality of 2D coordinates rather than
speed of generation.  The algorithm distinguishes itself from many others by
doing well with both macrocycles and metal complexes.  It also does extremely
well on typical drug-like small molecules, and has been validated on millions
of compounds.
2020-11-03 20:17:59 +00:00
bsiegert
ba117c3aed New package, maeparser-1.4.2.
maeparser is a parser for Schrodinger Maestro files.

Structure files (.mae,.maegz,.mae.gz) can contain multiple structures
delimited by "f_m_ct".  See MaeConstants.hpp for standard block and property
names.
2020-11-03 16:41:26 +00:00
mef
47c0baea49 (biology/openbabel) Regen PLIST 2020-11-01 23:06:39 +00:00
bacon
87edcb24b1 math/blas, math/lapack: Install interchangeable BLAS system
Install the new interchangeable BLAS system created by Thomas Orgis,
currently supporting Netlib BLAS/LAPACK, OpenBLAS, cblas, lapacke, and
Apple's Accelerate.framework.  This system allows the user to select any
BLAS implementation without modifying packages or using package options, by
setting PKGSRC_BLAS_TYPES in mk.conf. See mk/blas.buildlink3.mk for details.

This commit should not alter behavior of existing packages as the system
defaults to Netlib BLAS/LAPACK, which until now has been the only supported
implementation.

Details:

Add new mk/blas.buildlink3.mk for inclusion in dependent packages
Install compatible Netlib math/blas and math/lapack packages
Update math/blas and math/lapack MAINTAINER approved by adam@
OpenBLAS, cblas, and lapacke will follow in separate commits
Update direct dependents to use mk/blas.buildlink3.mk
Perform recursive revbump
2020-10-12 21:51:57 +00:00
gutteridge
afca74821b gnome-chemistry-utils: fix builds
This requires scrollkeeper tools (as provided by textproc/rarian) in
order to build. It should also depend on graphics/hicolor-icon-theme.
2020-09-25 03:56:49 +00:00
wiz
b868df933a bioperl: update to 1.7.7.
1.7.7     2019-12-07 13:41:36-06:00 America/Chicago

    * The program bp_chaos_plot has been removed.

    * GD is now no longer a dependency, suggestion or requirement.

    * #321 - GenBank format fix for un-quoted features, text wrapping

    * Bio::DB::Query::WebQuery now includes methods for delay(), delay_policy(),
      and a 'private' _sleep() function that mirror those from
      Bio::DB::WebDBSeqI, primarily for compliance with potential website
      restrictions for the number and frequency of queries (e.g. NCBI eUtils).

    * Fix bug #329, related to Bio::Tree::Statistics::transfer_bootstrap_expectation
      in last release.

1.7.6     2019-08-28 12:37:01+01:00 Europe/London

    * The program bp_classify_hits_kingdom has been removed and is
      now part of the examples documentation instead.

    * GD is now listed as a suggestion instead of a requirement.  The
      bp_chaos_plot program will now work with the GD module.

    * New method Bio::Tree::Statistics::transfer_bootstrap_expectation
      to compute Transfer Bootstrap Expectation (TBE) for internal
      nodes based on the methods outlined in Lemoine et al, Nature,
      2018.

    * New method Bio::SeqIO::fasta::next_seq_fast to retrieve next
      sequence in the stream faster but not perfect.


1.7.5     2019-02-11 14:57:45+00:00 Europe/London

    * The following modules have been removed from the BioPerl
      distribution to be part of a separate distribution with
      independent development:

          Bio::Symbol::*

    * The Bio::Seq::SeqWithQuality module, which was deprecated since
      2001, was finally removed.

    * The deprecated() method has been deprecated.  It is recommended
      to use Carp::carp to warn.

    * The following methods have been deprecated for a long while and
      have now been removed:

          Bio::Align::AlignI->no_residues
          Bio::Align::AlignI->no_sequences
          Bio::LocatableSeq->no_gap
          Bio::LocatableSeq->no_sequences
          Bio::SeqFeature::Generic->slurp_gff_file
          Bio::SimpleAlign->no_residues
          Bio::SimpleAlign->no_sequences


1.7.4     2019-02-05 16:23:53+00:00 Europe/London

    * Fix Bio::Root::Test, and the testuite, to properly check for
      internet connection and the NO_NETWORK_TESTING environment
      variable.  Previously, tests that required internet connection
      were not being skipped, causing tests to fail.


1.7.3     2019-01-30 13:30:34+00:00 Europe/London

    * The following modules have been removed from the BioPerl
      distribution to be part of a separate distribution.  They have
      been integrated into other module distributions for independent
      development:

          Bio::Align::Graphics
          Bio::AlignIO::nexml
          Bio::AlignIO::stockholm
          Bio::Assembly::*
          Bio::Cluster::*
          Bio::ClusterI::*
          Bio::ClusterIO::*
          Bio::DB::Ace
          Bio::DB::BioFetch
          Bio::DB::CUTG
          Bio::DB::EMBL
          Bio::DB::EntrezGene
          Bio::DB::Expression::*
          Bio::DB::GFF
          Bio::DB::GFF::Adaptor::*
          Bio::DB::GFF::Aggregator::*
          Bio::DB::GFF::Featname
          Bio::DB::GFF::Feature
          Bio::DB::GFF::Homol
          Bio::DB::GFF::RelSegment
          Bio::DB::GFF::Segment
          Bio::DB::GFF::Typename
          Bio::DB::GenBank
          Bio::DB::GenPept
          Bio::DB::HIV::*
          Bio::DB::MeSH
          Bio::DB::NCBIHelper
          Bio::DB::Query::GenBank
          Bio::DB::Query::HIVQuery
          Bio::DB::RefSeq
          Bio::DB::SeqFeature::*
          Bio::DB::SeqVersion::*
          Bio::DB::SwissProt
          Bio::DB::TFBS::*
          Bio::DB::Taxonomy::entrez
          Bio::DB::Taxonomy::sqlite
          Bio::DB::Universal
          Bio::Draw::Pictogram
          Bio::Factory::MapFactoryI
          Bio::Index::Hmmer
          Bio::Index::Stockholm
          Bio::LiveSeq::*
          Bio::Map::*
          Bio::MapIO::*
          Bio::MolEvol::CodonModel
          Bio::Nexml::Factory
          Bio::NexmlIO
          Bio::Perl
          Bio::Phenotype::*
          Bio::PhyloNetwork::*
          Bio::PopGen::*
          Bio::Restriction::*
          Bio::Root::Build
          Bio::Search::HSP::HMMERHSP
          Bio::Search::HSP::HmmpfamHSP
          Bio::Search::Hit::HMMERHit
          Bio::Search::Hit::HmmpfamHit
          Bio::Search::Hit::hmmer3Hit
          Bio::Search::Result::HMMERResult
          Bio::Search::Result::HmmpfamResult
          Bio::Search::Result::hmmer3Result
          Bio::SearchDist
          Bio::SearchIO::hmmer
          Bio::SearchIO::hmmer2
          Bio::SearchIO::hmmer3
          Bio::SearchIO::hmmer_pull
          Bio::SeqEvolution::*
          Bio::SeqFeature::SiRNA::*
          Bio::SeqIO::abi
          Bio::SeqIO::agave
          Bio::SeqIO::alf
          Bio::SeqIO::chadoxml
          Bio::SeqIO::chaos
          Bio::SeqIO::chaosxml
          Bio::SeqIO::ctf
          Bio::SeqIO::entrezgene
          Bio::SeqIO::excel
          Bio::SeqIO::exp
          Bio::SeqIO::flybase_chadoxml
          Bio::SeqIO::lasergene
          Bio::SeqIO::nexml
          Bio::SeqIO::pln
          Bio::SeqIO::strider
          Bio::SeqIO::ztr
          Bio::Structure::*
          Bio::Taxonomy::*
          Bio::Tools::AlignFactory
          Bio::Tools::Analysis::* (except SimpleAnalysisBase)
          Bio::Tools::Gel
          Bio::Tools::HMMER::*
          Bio::Tools::Hmmpfam
          Bio::Tools::Phylo::Gumby
          Bio::Tools::Protparam
          Bio::Tools::Run::RemoteBlast
          Bio::Tools::SiRNA::*
          Bio::Tools::dpAlign
          Bio::Tools::pSW
          Bio::Tree::AlleleNode
          Bio::Tree::Draw::Cladogram
          Bio::TreeIO::nexml
          Bio::TreeIO::svggraph
          Bio::Variation::*

    * The following modules are new in the BioPerl distribution.  They
      have been previously released in the BioPerl-Run distribution.
      This will enable smaller distributions that provide a
      Bio::Tool::Run interface, to be only dependent on the BioPerl
      distribution instead of the whole (very large) BioPerl-Run:

          Bio::Tools::Run::Analysis
          Bio::Tools::Run::AnalysisFactory
          Bio::Tools::Run::Phylo::PhyloBase
          Bio::Tools::Run::WrapperBase
          Bio::Tools::Run::WrapperBase::CommandExts

    * The following programs have been removed:

          bp_biofetch_genbank_proxy
          bp_blast2tree
          bp_bulk_load_gff
          bp_composite_LD
          bp_das_server
          bp_download_query_genbank
          bp_fast_load_gff
          bp_flanks
          bp_genbank2gff
          bp_generate_histogram
          bp_heterogeneity_test
          bp_hivq
          bp_hmmer_to_table
          bp_load_gff
          bp_meta_gff
          bp_netinstall
          bp_parse_hmmsearch
          bp_process_wormbase
          bp_query_entrez_taxa
          bp_remote_blast
          bp_seqfeature_delete
          bp_seqfeature_gff3
          bp_seqfeature_load

    * Because of the move of so many modules and programs into
      separate distributions, the following modules are no longer
      prerequisites:

          Ace
          Ace::Sequence::Homol
          Algorithm::Munkres
          Apache::DBI
          Archive::Tar
          Array::Compare
          Bio::ASN1::EntrezGene
          Bio::Expression::Contact
          Bio::Expression::DataSet
          Bio::Expression::Platform
          Bio::Expression::Sample
          Bio::Ext::Align
          Bio::GMOD::CMap::Utils
          Bio::Phylo::Factory
          Bio::Phylo::Forest::Tree
          Bio::Phylo::IO
          Bio::Phylo::Matrices
          Bio::Phylo::Matrices::Datum
          Bio::Phylo::Matrices::Matrix
          Bio::SeqFeature::Annotated
          Bio::SeqIO::staden::read
          Bio::Tools::Run::Alignment::Clustalw
          Bio::Tools::Run::Ensembl
          Bio::Tools::Run::Phylo::Molphy::ProtML
          Bio::Tools::Run::Phylo::Phylip::Neighbor
          Bio::Tools::Run::Phylo::Phylip::ProtDist
          Bio::Tools::Run::Phylo::Phylip::ProtPars
          Bio::Tools::Run::Samtools
          CGI
          CPAN
          Cache::FileCache
          Config
          Convert::Binary::C
          DBD::Pg
          DBD::SQLite
          Data::Stag::XMLWriter
          Encode
          English
          ExtUtils::Install
          ExtUtils::Manifest
          File::Glob
          GD::Simple
          Getopt::Std
          Graph::Undirected
          GraphViz
          HTML::HeadParser
          HTML::TableExtract
          LWP
          LWP::Simple
          MIME::Base64
          Memoize
          PostScript::TextBlock
          SVG
          SVG::Graph
          SVG::Graph::Data
          SVG::Graph::Data::Node
          SVG::Graph::Data::Tree
          Sort::Naturally
          Spreadsheet::ParseExcel
          Term::ReadLine
          Text::NSP::Measures::2D::Fisher2::twotailed
          Text::ParseWords
          Time::Local
          Tree::DAG_Node
          URI::Escape
          WWW::Mechanize
          XML::Simple

    * The following is a new prerequisite:

          Test::RequiresInternet

    * The deobfuscator has been removed.

    * The emacs bioperl minor mode is no longer distributed as part of the
      perl module distributions.  See
      https://github.com/bioperl/emacs-bioperl-mode
2020-09-06 20:07:47 +00:00
wiz
0f56231655 p5-Bio-ASN1-EntrezGene: update to 1.73.
1.73      2018-09-24 21:31:26-05:00 America/Chicago
  * Fix regex warnings for Perl 5.28.
  * New module 'Bio::SeqIO::entrezgene' imported from the BioPerl
    distribution.  This means Bio-ASN1-Entrezgene now "Enhances"
    BioPerl's Bio::SeqIO instead of being a hard dependency of
    BioPerl.
2020-09-06 19:43:03 +00:00
wiz
00da7815c0 *: bump PKGREVISION for perl-5.32. 2020-08-31 18:06:29 +00:00
leot
0e49372c4e *: revbump after fontconfig bl3 changes (libuuid removal) 2020-08-17 20:17:15 +00:00
brook
3f19906b94 biology/R-popbio: import R-popbio-2.7
Construct and analyze projection matrix models from a demography study
of marked individuals classified by age or stage. The package covers
methods described in Matrix Population Models by Caswell (2001) and
Quantitative Conservation Biology by Morris and Doak (2002).
2020-08-10 18:18:46 +00:00
wiz
862722e431 kallisto: remove patches that were removed from distinfo during update 2020-07-30 07:59:19 +00:00
bacon
da2db9c4cb biology/bcftools: Upgrade to 1.10.2
Numerous bug fixes, usability improvements and sanity checks were added since
1.9 to prevent common user errors.
2020-07-27 00:29:04 +00:00
bacon
0688228310 biology/samtools: Upgrade to 1.10
Numerous performance and feature improvements and several bug fixes since 1.9
2020-07-26 23:30:29 +00:00
bacon
119b451cf2 biology/kallisto: Upgrade to 0.46.1
Minor enhancements since 0.45
0.46.2 is available, but has serious regressions.
Reverted to bundled htslib 1.4.1, since kallisto source contains modified
htslib files that are incompatible with the current 1.10.2 package.
2020-07-23 19:22:00 +00:00
bacon
46450fa8e2 bioloty/htslib: Correct bl2 (ABI bump, not API)
Also add -if to autoreconf
2020-07-22 15:36:55 +00:00
bacon
75d63cf298 biology/htslib: Upgrade to 1.10.2
Numerous enhancements and bug fixes since 1.9, including:

Elimited refernce file size limits
SAM header API
On-the-fly indexing
Improved Amazon S3 interface

This package contains a patch for recent libcurl not in the upstream release
2020-07-22 14:50:14 +00:00
ryoon
0e65e0d997 gnome-chemistry-utils: Update to 0.14.16
Changelog:
Version 0.14.16:
	GChemPaint:
		* Do not show buttons for non yet implemented tools.

Version 0.14.15:
	GCCV library:
		* Don't use the abs() function on unsigned numbers.
	Other:
		* Updated appdata files.

Version 0.14.14:
	Mozilla plugin:
	* Fix build.

Version 0.14.13:
	GChemPaint:
		* Optional use of Lasem to display maths.
		* Fix rendering with gtk+ >= 3.20.
		* Fix crash with atom charges larger than 1.
		* Fix crash when deleting a bond outside a molecule. [#48256]
	Gnumeric plugin:
		* Add monoisotopicmass function in gnumeric and more.
	Databases:
		* Update names for elements 113, 115, 117 and 118.

Version 0.14.12:
	GChemPaint:
		* Enhanced Chemdraw formats support. [sr #108952]
		* Optional use of Lasem to display maths.
		* Fix rendering with gtk+ >= 3.20.
	GChemCalc:
		* Don't crash on "Ac" string. [#47366]

Version 0.14.11:
	GChemPaint:
		* Fix an infinite loop condition in retrosyntheses alignment.
		* Don't crash when importing an invalid string. [Redhat bug #1285154]
		* Fix drawing when zoomed.
		* Fix various runtime errors.
		* Fix crash when creating a reaction with no product.
		* Enhanced Chemdraw formats support.
		* Fix embedding of a whole molecule inside brackets. [#47224]
	GChemTable:
		* Don't crash when showing an already existing chart.
		[Redhat bug #1302135]
	GCrystal:
		* Fix build with gcc-6. [Redhat bug #1307546]
	GCrystal and GChem3D:
		* Don't crash when rendering to memory (images and print). [#47169]
	Other:
		* Added keywords to desktop files.
		* Updated appdata files.

Version 0.14.10:
	GChemPaint:
		* Fix an object bounds issue.
	Mozilla plugin:
		* Supports the npapi-sdk package as requirement.
	Other:
		* Fixed typos in appdata files.

Version 0.14.9:
	GChemPaint:
		* Ensure that the document size is always updated. [#43091]
	3d viewer and GCrystal:
		* Fix rotation. [#42977] (patch from Toni Andjelkovic)
	All applications:
		* Add appdata files.

Version 0.14.8
	GChemPaint:
		* Fix drawing with Gtk+ >= 3.10.

Version 0.14.7
	GCrystal:
		* Fix crash in dialogs with recent Gtk+.
	Mozilla plugin:
		* Fix crashers for 2D and 3D molecules.

Version 0.14.6
	3d viewer:
		* Avoid empty entries in recent list.
	CGchemPaint:
		* Restore .mol files support.
		* Fix CML import (also affected 3d viewer and >GCrystal).
		* Fix BMP export.
	GCrystal:
		* Fix test order in lines code. [#41261]
	GSpectrum:
		* Fix access to uninitialized data.
		* Don' double free a string.
	GOffice component:
		* Don't crash when editing after saving a GChemPaint object.
	Mozilla plugin:
		* Fix supported mime-types list. (see Debian bug #716961)
	Other:
		* Fix build on FreeBSD (Koop Mast). [#41256]

Version 0.14.5
	GChemPaint:
		* Make adding template work again.

Version 0.14.4
	GChemPaint:
		* Do not use a NULL atom properties. [#40194]

Version 0.14.3
	GChemPaint:
		* Really close the window on delete event.
		* Don't crash when aligning ungrouped objects.
	GChemTable:
		* Fix crash when using masses in a graph.
		* Fix graph behavior after edition.
	All:
		* Make sure to not create a C++ locale from a NULL string.

Version 0.14.2
	GChemPaint:
		* Fix crash when loading some molecules (was introduced in 0.14.1).

Version 0.14.1
	GChemPaint:
		* Do not allow a mesomery destruction when inside a reaction.
		* Fix molecule deletion inside a mesomery.
		* Fix reactant deletion inside a reaction.
		* Don't crash when a mesomery inside a reaction is destroyed.
		* Check molecule consistency when loading, avoids a stack overflow.
		* Enhanced representaion of chiral molecules imported from CML and other
		formats.
		* Fix crash when deleting a cyclic bond.
	GCrystal:
		* Fix row selection operations order in grids.

Version 0.14.0
	GChemPaint:
		* Fix reaction construction.
		* Fix non bonding electron pairs.

Version 0.13.99
	GChemPaint:
		* Fix squiggle bonds period.
		* Allow brackets around a mesomery.
		* Allow a mesomery inside a reaction.
		* Fixed some meomory access issues.
		* Fixed crash when loading a group.
		* Fixed mesomery construction.
		* Fixed crash when ungrouping.

Version 0.13.98
	GChemPaint:
		* Don't freeze after an aborted molecules merge.
		* Initialize the bond order for the Newman projection tool.
		* Don't crash when adding brackets around a fragment.
		* Fix undoing a molecule partial flip.
		* Fix bracket stoichiometry index position after a transform.
		* Fix explicit lone pairs count evaluation.

Version 0.13.92
	GChemCalc
		* Updated the documentation.
	GChemPaint:
		* Fix View::BuildSVG() and View::BuildEPS() which were missing the
		trailing 0.
		* Fix misleading error message while saving.
		* Fix loading of arrows inside a group. [#27032]
	GCrystal:
		* Apply element change to all slected atoms.
		* Updated the documentation.
	GSpectrum:
		* Add "Response factor" as supported unit.
		* Fixed widgets spacing.
		* Updated the documentation.
	GChemTable:
		* Updated the documentation.

Version 0.13.91
	3d viewer:
		* Show all menu items when a molecule is loaded from the command line.
		* Updated user documentation.
	GChemPaint:
		* Don't crash on startup.
	All:
		* Fix localization issues.
		* Fixed modal message boxes behavior.

Version 0.13.90
	3d viewer:
		* Fix import from pdb files. [#36582]
	GCrystal:
		* Fix infinite loop condition. [#36583]
		* Fix atomic radius change issue.
	GChemTable:
		* Fix languages translation.

Version 0.13.7
	GChemPaint:
		* Fixed crash when selecting the alignment item inside a mechanism
		step. [#35626]
	GCrystal:
		* Fixed loading CIF files using uptodate space groups descriptions.
	Other:
		* License is now GPL version 3 (except for the OpenBabel related code).
		* Fix build on big endian machines (Dan Horak). [#36175]
		* Updated API documentation.

Version 0.13.6
	GChemPaint:
		* fixed text position serialization. [#34947]
		* add some support for Newman projections.
		* accept some multisteps reactions.
	Goffice component:
		* Add support for 3D molecular structures.
	Other:
		* Fixed pixmaps installation directory. [#35272]
		* fixed build with ->l,--no-undefined. [patch #7677]

Version 0.13.5
	3d viewer:
		* Import from InChI or SMILES.
		* Export to GChemPaint and GChemCalc.
		* Generates InChI, InChiKey and SMILES.
		* Add access to databases.
	GChemPaint:
		* Brackets inside a molecule accept a stoichiometry coefficient.
	GCrystal:
		* Use multiple selection in atoms and lines dialogs.
	GSpectrum:
		* Allow markup in combo boxes and axes titles.
	Goffice component:
		* Add support for crystal structures.
	Other:
		* Fixed one more OpenGL related crasher.

Version 0.13.4
	All:
		* Ported to Gtk+-3.0.
	GCrystal:
		* Use the new GcrGrid item in atoms, lines and cleavages dialogs.
		* Make these and size dialogs instant apply.
	GChemTable:
		* Use a more complete tip window for elements.

Version 0.13.3
	GChemPaint:
		* Fixed build with gcc-4.6. [#32363]
		* Allow colored atomic symbols on a per-document basis.
		* Brackets tool now working, not perfectly though.
	Other:
		* Don't use POLLRDHUP when not defined. [#32768]
		* Split libgcu so that libgcu itself never calls gtk+ directly.

Version 0.13.2
	GChemPaint:
		* Do not allow document changes using keyboard while
		dragging the mouse. [#31812]
		* Don't add new molecules when undoing a mechanism arrow deletion.
		[#32433]
		* Removed the Wikipedia tool which was obsolete.
		* Reorganized molecule contextual menu with new 3D options
		and databases access.
	Other:
		* OpenBabel support has been moved to a separate process and greatly
		enhanced, specially for 3D export from gchempaint.
		* A lot of bugs have been fixed.

Version 0.13.1
	GSpectrum:
		* Loads NUTS files.
		* Transforms FID to spectrum.

Version 0.13.0
	GChemPaint:
		* New "lasso" tool to allow partial selections.
		* New "brackets" tool (doesn't work yet).
	Other:
		* libgcr: new library for GCrystal.
		* Fixed all bugs discovered in the 0.12 banch.
2020-06-29 13:04:48 +00:00
ryoon
c85bcb4b55 openbabel: Fix PLIST 2020-06-29 12:40:02 +00:00
ryoon
8d141c818f openbabel: Update to 3.1.1
* Depends on boost. If you have boost, cmake detects boost and it causes
  build failure.

Changelog:
3.1.1
This version primarily reflects fixes for packaging on Linux and FreeBSD
relative to 3.1.0. No features or significant bug fixes were involved.

3.1.0
This version represents additional API and is backwards-compatible with the 3.0 release.

Significant features and fixes

    Fixed tautomer code (by timvdm #2171)
    New functionality: Support for periodic boundary conditions. See additional option -p for MMCIF format, and write option 'g' for CIF. (by bbucior, #1853)
    New functionality: Add distance geometry method (by n-yoshikawa, #1875, by timvdm #2158)
    Fixed crashes with new 3D coordinate generation (by timvdm #2149 and ghutchis #2150)


New features and improvements

    New file format: Wiswesser Line Notation reader from Roger Sayle (by baoilleach, #2084)
    New option: Add the --neutralize operation to convert charged atoms to neutral (by baoilleach, #2109)
    Update GAS CONSTANT to 2018 CODATA recommended value (by e-kwsm, #2045)
    Support #0 in SMARTS so that asterisks can be matched (by baoilleach, #2079)
    Bring back support for lowercase elements and D/T in GetAtomicNum(). (by baoilleach, #2100)
    Change docstrings of add/delete hydrogens to better reflect their functionality (by baoilleach, #2110)
    Support kekulization of aromatic sulfoxides (by baoilleach, #2121)
    Enable casting to StereoBase in the Python bindings (by baoilleach, #2124)
    OBBuilder: Add error message for ring/rigid fragments with all zero coords. (by timvdm, #2149)
    R script updates (by khoran, #2145)
    Be more strict when parsing charges in SMILES (by baoilleach, #2132)
    Improve tools/obconformer.cpp (by e-kwsm, #2154)


Bug fixes

    Fix CMake error with R and C# bindings (by ghutchis, #2051)
    Rename MAESTRO extensions from uppercase to lowercase (by baoilleach, #2053)
    Fix file format docstrings that were causing problems with Sphinx or GUI (by baoilleach, #2054)
    Fix BUILD_SHARED=OFF (by dkoes, #2056)
    Fix import of openbabel (by e-kwsm, #2058)
    Update for Open Babel 3 (by e-kwsm, #2060)
    Fix maeparser compile error with some Boost configs (by fredrikw, #2076)
    Find or build maeparser & coordgen libraries (by ricrogz, #2064)
    Fix issue #2095, caused by incorrect application of protonated SMARTS (by au1985, #2102)
    Fix issue #1794, UFF atom typing for deuterium (by ghutchis, #2114)
    Fix segfault on SMI to InChI conversion when using "-d" (by timvdm, #2115)
    Correct the path to the openbabel-python.cpp (by baoilleach, #2119)
    Remove fragments with zero coordinates - fixes #2144. (by ghutchis, #2150)
    Fix issue #2125 - Zero occupancy in cif file treated as 1.0. (by orex, #2136)
    Fix #2071 - obrms parser segmentation fault (by e-kwsm, #2073)
    Fix #2098 - OBDistanceGeometry is unavailable to users (by n-yoshikawa, #2105)
    Set MAEPARSER_BUILD_SHARED_LIBS (fix #2089) (by e-kwsm, #2155)
    Fix the import of Tkinter in Python 3+ (by mrakitin, #2157)
    Fix for segault (with regression test) (by dkoes, #2162)
    Follow-up with missing spelling fixes from #2163 (by mrakitin, #2166)
    Prefer std::fabs resolves build problem on mac-current (by ghutchis, #2168)
    Fix distance geometry stereo issues (by timvdm, #2158)
    Merge of "Improve OBConversion::WriteString() and WriteFile() initialization" (adalke) #1923 (by baoilleach, #2176)
    Fix output format in the cifformat writer (by afonari, #2170)


Development/Build/Install improvements

    Avoid using namespace in headers (by e-kwsm, #2055)
    Remove babel doc (by e-kwsm, #2057)
    Do not hard-code Open Babel major version for include directory (by e-kwsm, #2059)
    Patched to build on NetBSD (by voidpin, #2093)
    Update download link (by njzjz, #2094)
    Fix GitHub ISSUE_TEMPLATE (by RMeli, #2082)
    Define OpenBabel3_LIBRARY (by dkoes, #2086)
    Initial GitHub action - misspell-fixer (by ghutchis, #2163)
    Automated GitHub builds (by ghutchis, #2165)
2020-06-29 12:10:34 +00:00
adam
6bd0c30da6 Revbump for icu 2020-06-02 08:22:31 +00:00
rillig
65c39263a6 biology/ncbi-blast+: document possible array[char] bug 2020-05-25 05:19:06 +00:00
rillig
735c936e96 biology/fastp: document possible array[char] bug 2020-05-25 05:18:35 +00:00
adam
d62c903eea revbump after updating security/nettle 2020-05-22 10:55:42 +00:00
rillig
4f4f64fdce mark packages that fail with -Werror=char-subscripts
These packages are susceptible to bugs when confronted with non-ASCII
characters.

See https://gcc.gnu.org/bugzilla/show_bug.cgi?id=94182.

It takes some time to analyze and fix these individually, therefore they
are only marked as "needs work".
2020-05-20 06:09:03 +00:00
rillig
65eb834533 biology/canu: fix build on NetBSD-8.0-x86_64 2020-05-16 19:50:21 +00:00
rillig
58f7f30d7c biology/canu: fix SUBST blocks to actually find the Java code 2020-05-16 19:40:59 +00:00
rillig
3c4a7bd5ca biology/canu: don't try to chmod system binaries
/usr/bin/chmod -R g-w /home/pbulk/build/biology/canu/work
chmod: WARNING: can't change /home/pbulk/build/biology/canu/work/.gcc/bin/cc
chmod: WARNING: can't change /home/pbulk/build/biology/canu/work/.gcc/bin/g++

Just good that serious pkgsrc builds are run as an unprivileged user,
with no chance of bricking the whole operating system.
2020-05-14 18:30:05 +00:00
adam
7d4b705c63 revbump after boost update 2020-05-06 14:04:05 +00:00
rillig
fe01d2a023 biology/arka: document 2 instances of char as array index 2020-05-03 14:58:18 +00:00
wiedi
6b8d1b0aa1 openbabel: fix build on SunOS 2020-05-02 15:05:30 +00:00
adam
0de4dd46d3 py-mol: use buildlink for py-numpy 2020-04-27 18:33:18 +00:00
adam
24daafa112 Recursive revision bump after textproc/icu update 2020-04-12 08:27:48 +00:00
joerg
661376e0cd Fix portability 2020-03-26 02:37:38 +00:00
nia
eadd216a68 *: Convert broken sourceforge HOMEPAGEs back to http 2020-03-20 11:57:22 +00:00
wiz
4e3b1b97c2 librsvg: update bl3.mk to remove libcroco in rust case
recursive bump for the dependency change
2020-03-10 22:08:37 +00:00
wiz
f669fda471 *: recursive bump for libffi 2020-03-08 16:47:24 +00:00
rillig
9637f7852e all: migrate homepages from http to https
pkglint -r --network --only "migrate"

As a side-effect of migrating the homepages, pkglint also fixed a few
indentations in unrelated lines. These and the new homepages have been
checked manually.
2020-01-26 17:30:40 +00:00
rillig
84f2203288 all: migrate some SourceForge homepage URLs back from https to http
https://mail-index.netbsd.org/pkgsrc-changes/2020/01/18/msg205146.html

In the above commit, the homepage URLs were migrated from http to https,
assuming that SourceForge would use the same host names for both http and
https connections. This assumption was wrong. Their documentation at
https://sourceforge.net/p/forge/documentation/Custom%20VHOSTs/ states
that the https URLs use the domain sourceforge.io instead.

To make the homepages from the above commit reachable again, pkglint has
been extended to check for reachable homepages. This check is only
enabled when the --network command line option is given.

Each of the homepages that referred to https://$project.sourceforge.net
before was migrated to https://$project.sourceforge.io (27), and if that
was not reachable, to the fallback URL http://$project.sourceforge.net
(163).
2020-01-26 05:26:08 +00:00
rillig
ffe83de7b1 all: migrate several HOMEPAGEs to https
pkglint --only "https instead of http" -r -F

With manual adjustments afterwards since pkglint 19.4.4 fixed a few
indentations in unrelated lines.

This mainly affects projects hosted at SourceForce, as well as
freedesktop.org, CTAN and GNU.
2020-01-18 23:30:05 +00:00
jperkin
26c1bffc9f *: Recursive revision bump for openssl 1.1.1. 2020-01-18 21:48:19 +00:00
ryoon
eedd1e806f *: Recursive revbump from devel/boost-libs 2020-01-12 20:19:52 +00:00
ryoon
b52a4ad132 chemtool: Mark as PaX mprotect unsafe to prevent segfault
Bump PKGREVISION.
2020-01-11 04:04:41 +00:00
joerg
f0054ae67e Don't hardcode libgomp, but use -fopenmp for linking. Fixes clang with
libomp.
2019-12-21 23:28:02 +00:00