Commit graph

354 commits

Author SHA1 Message Date
Yuri Victorovich
fe44dbecc9 New port: science/atompaw: Tool for projector augmented wave functions for molecular simulations 2018-06-14 05:52:57 +00:00
Yuri Victorovich
2e455aebc4 Re-add port: science/abinit: Full-featured atomic-scale first-principles simulation software
I couldn't make MPI work, created a bug report.
Will add DOCS and EXAMPLES options later.

PR:		219025
2018-06-14 05:49:39 +00:00
Rene Ladan
4d67bc624a Remove science/orthanc and dependent ports, it has expired 2018-06-07 00:40:35 +00:00
Tobias C. Berner
fff1aa535b Update lang/ghc 8.4.2 and the hs-* ports the newer versions
* Update lang/ghc to 8.4.2
* Update the boostrap compiler to 8.4.1
* Update the many hs-* ports
* Bump the rest

Thanks a lot to arrowd for doing all the heavy lifting :)

PR:		227968
Exp-run by:	antoine
Submitted by:	arrowd
Differential Revision:	https://reviews.freebsd.org/D15005
2018-05-25 21:44:12 +00:00
Yuri Victorovich
d9244ccb72 New port: science/py-MDAnalysisTests: Test code and the trajectory data for test cases of MDAnalysis 2018-05-14 00:16:52 +00:00
Yuri Victorovich
31bf24f627 New port: science/py-MDAnalysis: Python library to analyze molecular dynamics trajectories 2018-05-14 00:15:31 +00:00
Yuri Victorovich
a0d8c948c6 New port: science/py-gsd: GSD (General Simulation Data) file format for Python 2018-05-13 20:32:41 +00:00
Yuri Victorovich
653f628147 New port: science/py-mmtf-python: MMTF (Macromolecular Transmission Format) Python API 2018-05-13 17:14:13 +00:00
Kurt Jaeger
4d96ff4654 New port: science/mcxtrace-comps
McXtrace - Monte Carlo ray tracing simulations of X-ray experiments.

McXtrace is a tool for simulating X-ray instrumentation and experiments
using a ray-tracing formalism. Currently the main use of McXtrace
is in the field of synchrotron beamline instrumentation design, but
various other uses have been found, for instance for designing X-ray
telescopes or for laboratory sources.

This port contains the McXtrace component library.

WWW: http://www.mcxtrace.org

PR:		206506
Submitted by:	Erik B. Knudsen <erkn@fysik.dtu.dk>
2018-05-07 19:36:58 +00:00
Adriaan de Groot
35fbbebe34 New ports science/dlib-cpp and science/py-dlib (Python bindings for the former)
Changed from the reviewed form:
 - fixed typo's
 - added support for suffixed Boost::Python
 - removed commented-out lines from patch

Submitted by:	arrowsvc (6yearold@gmail.com, new maintainer)
Reviewed by:	tcberner, adridg
Approved by:	tcberner (mentor)
Differential Revision:	https://reviews.freebsd.org/D14798
2018-04-26 20:39:16 +00:00
Yuri Victorovich
74524d88c7 New port: science/antioch: C++ Chemical Kinetics, Thermodynaimics, and Transport Library 2018-04-18 06:51:47 +00:00
Yuri Victorovich
07b50b05da New port: science/metaphysicl: Metaprogramming, operator-overloaded classes for numerical simulations 2018-04-18 04:59:15 +00:00
Jason W. Bacon
1dfb1d6004 fsom: Tiny C library for managing SOM (Self-Organizing Maps) neural networks
Approved by:    jrm (mentor)
Differential Revision:  https://reviews.freebsd.org/D15103
2018-04-16 18:15:30 +00:00
Tobias C. Berner
d5f25d5b15 New port: science/step, science/kalzium
This is the current version of KDE Applications <foo>.
Note that users of KDE SC4 should stick with <foo>-kde4.
2018-04-09 18:32:24 +00:00
Sunpoet Po-Chuan Hsieh
70b56fdc2c Add rubygem-rgeo-shapefile 1.0.0
RGeo::Shapefile is an optional module for RGeo for reading geospatial data from
ESRI shapefiles.

WWW: https://github.com/rgeo/rgeo-shapefile
2018-04-07 16:33:40 +00:00
Sunpoet Po-Chuan Hsieh
8019a81868 Add rubygem-rgeo-proj4 1.0.0
RGeo::Proj4 contains proj.4 extensions to the RGeo gem.

WWW: https://github.com/rgeo/rgeo-proj4
2018-04-07 16:33:14 +00:00
Sunpoet Po-Chuan Hsieh
f0e475bd6f Add rubygem-rgeo-geojson 2.0.0
RGeo::GeoJSON is an extension to the RGeo gem that provides GeoJSON encoding and
decoding.

WWW: https://github.com/rgeo/rgeo-geojson
2018-04-07 16:32:45 +00:00
Sunpoet Po-Chuan Hsieh
bb0fe16f32 Add rubygem-rgeo 1.0.0
RGeo is a geospatial data library for Ruby.

RGeo is a key component for writing location-aware applications in the Ruby
programming language. At its core is an implementation of the industry standard
OGC Simple Features Specification, which provides data representations of
geometric objects such as points, lines, and polygons, along with a set of
geometric analysis operations. This makes it ideal for modeling geolocation
data. It also supports a suite of optional add-on modules that provide various
geolocation-related services.

Use the core rgeo gem to:
- Represent spatial and geolocation data objects such as points, lines, and
  polygons in your Ruby application.
- Perform standard spatial analysis operations such as finding intersections,
  creating buffers, and computing lengths and areas.
- Correctly handle spherical geometry, and compute geographic projections for
  map display and data analysis.
- Read and write location data in the WKT and WKB representations used by
  spatial databases.

WWW: https://github.com/rgeo/rgeo
2018-04-07 16:32:18 +00:00
Max Brazhnikov
53f46b075b Add new port science/py-openpiv:
Python module for Particle Image Velocimetry (PIV) image analysis
and post-processing.

WWW: http://www.openpiv.net/
2018-04-02 08:43:54 +00:00
Yuri Victorovich
2ba5005caa New port: science/py-quantities: Support for physical quantities with units, based on numpy 2018-03-29 20:37:39 +00:00
Yuri Victorovich
89e7355c19 New port: science/libcint: General GTO integrals for quantum chemistry 2018-03-26 23:13:45 +00:00
Yuri Victorovich
f28f234b25 New port: science/py-OpenFermion: Electronic structure package for quantum computers 2018-03-26 09:39:42 +00:00
Yuri Victorovich
2c432ea8ff science/siril: Move to astro/siril; Mark broken on i386; Add OPENMP category 2018-03-26 09:04:18 +00:00
Yuri Victorovich
fcedcd5e27 New port: science/py-pyosf: Python lib for synching with OpenScienceFramework projects 2018-03-24 06:38:46 +00:00
Yuri Victorovich
a067889d03 New port: science/rdkit: Collection of cheminformatics and machine-learning software 2018-03-22 08:23:57 +00:00
Yuri Victorovich
90e129ca89 science/veusz: Unbroke; Renamed to science/py-veusz.
It was breaking because of wrong python shebang.

This port is a python port, renamed per section 6.17.

Unbroke:
* Added USES=shebangfix and SHEBANG_FILES
* Added stripping (post-install)

Additional changes:
* Added USE_QT4
* Added USE_PYTHON=concurrent

Approved by:	tcberner (mentor, implicit)
Approved by:	portmgr (port compliance, infrastructure)
2018-03-01 11:29:58 +00:00
Tobias C. Berner
a4a7daf069 Give the KDE SC4 applications ports a -kde4 suffix
In order to make room for the up-to-date version of the KDE Desktop and its
applications move the KDE Application ports based on Qt4.

PR:		225992
Exp-run by:	antoine
Reviewed by:	rakuco, adridg
Differential Revision:	https://reviews.freebsd.org/D14413
2018-02-22 19:03:17 +00:00
Yuri Victorovich
b172dcc89b New port: science/siril: Astronomical image processing software
See details here: https://free-astro.org/index.php/Siril

Approved by:	adamw (mentor)
Differential Revision:	https://reviews.freebsd.org/D14190
2018-02-04 19:00:27 +00:00
Yuri Victorovich
a03c50d808 Re-added port: science/py-pymol: OpenGL based molecular visualization system (existed 2002/08/13-2014/09/01, deleted in r366862)
Approved by:	adamw (mentor)
Differential Revision:	https://reviews.freebsd.org/D12902
2017-12-19 19:49:17 +00:00
Yuri Victorovich
e51eda6b05 New port: science/MOOSE-neural-simulator: Multiphysics Object Oriented Simulation Environment
Multiphysics Object Oriented Simulation Environment

MOOSE-neural-simulator allows to simulate
- chemical and biochemical reactions
- networks of neurons
- neural networks

This project is commonly referred to as MOOSE, in the capitalized form.
There is another science project called MOOSE, completely unrelated to this one, which will also be ported.
MOOSE-neural-simulator is a candidate for the future 'chemistry' category in case it will be approved.

Approved by:	adamw (mentor)
Differential Revision:	https://reviews.freebsd.org/D13539
2017-12-19 16:04:34 +00:00
Yuri Victorovich
97f90d255e New port: science/PETSc: Suite of data structures and routines from Argonne National Laboratory
Approved by:	adamw (mentor)
Differential Revision:	https://reviews.freebsd.org/D13527
2017-12-19 00:03:01 +00:00
David Naylor
e007fca186 science/R-cran-fastICA: FastICA Algorithms to Perform ICA and Projection Pursuit
Generated by:	portcran (0.1.7)
2017-12-18 12:31:46 +00:00
Yuri Victorovich
9e8cc175a0 New port: science/mcxtrace: Monte Carlo X-ray tracing package
PR:		206505
Submitted by:	Erik B Knudsen <erkn@fysik.dtu.dk>
Approved by:	tcberner (mentor)
Differential Revision:	https://reviews.freebsd.org/D13216
2017-12-05 19:15:49 +00:00
Rodrigo Osorio
1b363765bd Add new port science/aircraft-datcom
aircraft-datcom is a modified version of USAF Aircraft DATCOM
The goal of the project is to update the code and make it more usable by the end users

PR:		207928
Submitted by:	Michael Danilov <mike.d.ft402@gmail.com>
2017-12-03 21:26:18 +00:00
Yuri Victorovich
0026e03cbb New port: science/ALPSCore: Generic algorithms and utilities for condensed matter physics
PR:		223850
Submitted by:	Michael Danilov <mike.d.ft402@gmail.com>
Approved by:	tcberner (mentor)
Differential Revision:	https://reviews.freebsd.org/D13237
2017-12-03 19:29:13 +00:00
Yuri Victorovich
4fb7bfbe5a New port: science/chemps2: Spin-adapted implementation of DMRG for ab initio quantum chemistry
Approved by:	tcberner (mentor)
Differential Revision:	https://reviews.freebsd.org/D13100
2017-11-23 05:58:51 +00:00
Yuri Victorovich
fbacb4ad48 New port: science/gdma: Anthony Stone's Gaussian Distributed Multipole Analysis
Approved by:	tcberner (mentor)
Differential Revision:	https://reviews.freebsd.org/D13110
2017-11-18 05:12:35 +00:00
Yuri Victorovich
54eb14a119 New port: science/py-scoria: Lightweight molecule manipulation codebase
Approved by:	tcberner (mentor)
Differential Revision:	https://reviews.freebsd.org/D13119
2017-11-16 18:27:47 +00:00
Yuri Victorovich
3d96790bcd New port: science/erd: AcesIII electron repulsion integrals
Approved by:	tcberner (mentor)
Differential Revision:	https://reviews.freebsd.org/D13080
2017-11-14 18:44:05 +00:00
Yuri Victorovich
1d9170fe49 New port: science/pcmsolver: API for the Polarizable Continuum Model
Approved by:	tcberner (mentor)
Differential Revision:	https://reviews.freebsd.org/D13069
2017-11-14 18:05:42 +00:00
Yuri Victorovich
b666bfd0cf New port: science/libefp: Effective fragment potential method in quantum chemistry
Approved by:	tcberner (mentor)
Differential Revision:	https://reviews.freebsd.org/D13072
2017-11-14 04:31:58 +00:00
Yuri Victorovich
40006c879c New port: science/dkh: Wolf, Reiher, and Hess's Douglas-Kroll-Hess relativistic correction
Approved by:	tcberner (mentor)
Differential Revision:	https://reviews.freebsd.org/D13068
2017-11-13 06:08:40 +00:00
Yuri Victorovich
5d474a94d0 New port: science/py-qspin: Learn quantum spin and entanglement
PR:		221401
Approved by:	tcberner (mentor)
Differential Revision:	https://reviews.freebsd.org/D12993
2017-11-10 21:55:26 +00:00
TAKATSU Tomonari
3d484813f4 - Add new port: science/R-cran-kernlab
Kernel-based machine learning methods for classification, regression,
  clustering, novelty detection, quantile regression and dimensionality
  reduction. Among other methods 'kernlab' includes Support Vector
  Machines, Spectral Clustering, Kernel PCA, Gaussian Processes and
  a QP solver.

  WWW: https://cran.r-project.org/web/packages/kernlab/
2017-09-10 07:06:04 +00:00
Li-Wen Hsu
e4719b2d4d Ad TensorFlow 1.2.1
PR:		219609
Submitted by:	Jov <amutu@amutu.com>
2017-08-15 12:08:02 +00:00
TAKATSU Tomonari
844398cd55 - Add new port: science/R-cran-udunits2
Provides simple bindings to Unidata's udunits library.

  WWW: https://cran.r-project.org/web/packages/udunits2/
2017-06-27 03:36:03 +00:00
Joseph Mingrone
16600d0c13 New port, science/hypre: Scalable Linear Solvers and Multigrid Methods
WWW: http://www.llnl.gov/casc/hypre/

PR:		219709
Submitted by:	pfg (maintainer)
Differential Revision:	https://reviews.freebsd.org/D11048
2017-06-08 03:22:39 +00:00
Johannes M Dieterich
d659563a0a science/iboview: new port. iboview is an advanced program for analyzing molecular electronic structure.
Reviewed by:	swills (mentor)
Approved by:	swills (mentor)
Differential Revision:	https://reviews.freebsd.org/D10553
2017-05-02 02:46:41 +00:00
Nikolai Lifanov
be3b7a5a79 add science/libgeodecomp - auto-parallelizing library for computer simulations
LibGeoDecomp (Library for Geometric Decomposition codes) is an
auto-parallelizing library for computer simulations. It is specifically targeted
computational science applications in the context of supercomputers and
heterogeneous systems. The library eases development of such tightly coupled
codes by essentially taking over the parallel programming: it handles both, the
parallelization itself and parameter tuning. This enables scientists to focus on
their simulation code, rather than the technical details of the parallel
computer.

PR:		213688
Submitted by:	Kurt Kanzenbach <kurt@kmk-computers.de>
Reviewed by:	matthew
Approved by:	matthew (mentor)
Differential Revision:	https://reviews.freebsd.org/D9390
2017-01-31 23:37:58 +00:00
Sunpoet Po-Chuan Hsieh
f94c424839 Add libaec 1.0.0
Libaec provides fast lossless compression of 1 up to 32 bit wide signed or
unsigned integers (samples). The library achieves best results for low entropy
data as often encountered in space imaging instrument data or numerical model
output from weather or climate simulations. While floating point representations
are not directly supported, they can also be efficiently coded by grouping
exponents and mantissa.

Libaec implements Golomb-Rice coding as defined in the Space Data System
Standard documents 121.0-B-2 and 120.0-G-2.

Libaec includes a free drop-in replacement for the SZIP library. Just replace
SZIP's shared library libsz.so* with libaec.so* and libsz.so* from libaec. Code
which is dynamically linked with SZIP such as HDF5 should continue to work with
libaec. No re-compilation required. HDF5 files which contain SZIP encoded data
can be decoded by HDF5 using libaec and vice versa.

WWW: https://gitlab.dkrz.de/k202009/libaec
2017-01-01 01:47:21 +00:00