Debroglie's repository for fedora

Update: tonto-chem-2.3.20110915svn-1.fc15

Fri, 16 Sep 2011 14:44:50 +0000

Package: tonto-chem
Summary: Tonto is a free package for doing quantum chemistry simulations

Description:
Tonto is a free package for doing quantum chemistry simulations. The main objective of Tonto is to be simple--simple to understand, simple to use, and most importantly, simple to hack.

Changes:

tonto-chem-2.3.20110915svn-1.fc15.i686 [2.4 MiB]	Changelog by Pascal Parois (2011-09-15): - SVN version 3534
tonto-chem-2.3.20110915svn-1.fc15.x86_64 [2.5 MiB]	Changelog by Pascal Parois (2011-09-15): - SVN version 3534
tonto-chem-2.3.20100326svn-1.fc15.x86_64 [6.3 MiB]	Changelog by John (2010-03-26): - SVN version 3466 - Lots of updates
tonto-chem-2.3.20100326svn-1.fc15.i686 [6.1 MiB]	Changelog by John (2010-03-26): - SVN version 3466 - Lots of updates

Update: tonto-chem-common-2.3.20110915svn-1.fc15

Fri, 16 Sep 2011 14:44:50 +0000

Package: tonto-chem-common
Summary: Common files for tonto-chem

Description:
Documentation, test files and basis sets for tonto-chem.

Changes:

tonto-chem-common-2.3.20110915svn-1.fc15.i686 [1.7 MiB]	Changelog by Pascal Parois (2011-09-15): - SVN version 3534
tonto-chem-common-2.3.20110915svn-1.fc15.x86_64 [1.7 MiB]	Changelog by Pascal Parois (2011-09-15): - SVN version 3534

Update: tonto-chem-mpich2-2.3.20110915svn-1.fc15

Fri, 16 Sep 2011 14:44:50 +0000

Package: tonto-chem-mpich2
Summary: Tonto-mpich2 build

Description:
mpich2 build of tonto-chem.

Changes:

tonto-chem-mpich2-2.3.20110915svn-1.fc15.i686 [2.5 MiB]	Changelog by Pascal Parois (2011-09-15): - SVN version 3534
tonto-chem-mpich2-2.3.20110915svn-1.fc15.x86_64 [2.7 MiB]	Changelog by Pascal Parois (2011-09-15): - SVN version 3534

Update: tonto-chem-openmpi-2.3.20110915svn-1.fc15

Fri, 16 Sep 2011 14:44:50 +0000

Package: tonto-chem-openmpi
Summary: Tonto-openmpi build

Description:
Openmpi build of tonto-chem.

Changes:

tonto-chem-openmpi-2.3.20110915svn-1.fc15.i686 [2.5 MiB]	Changelog by Pascal Parois (2011-09-15): - SVN version 3534
tonto-chem-openmpi-2.3.20110915svn-1.fc15.x86_64 [2.7 MiB]	Changelog by Pascal Parois (2011-09-15): - SVN version 3534

Update: objcryst-fox-1.9.6.0-1.R1296.fc15

Thu, 18 Aug 2011 15:29:31 +0000

Package: objcryst-fox
Summary: Viewing and solving crystal structures from powder diffraction data

Description:
The FOX program was made for the ab initio crystal structure solution from diffraction data (mostly powder diffraction data). Its most interesting features for ab initio structure determination are: * a versatile description of the crystal contents: either isolated atoms, molecules described using a bond length, bond angles and dihedral angles, and polyhedra for inorganic compounds. You can describe your structure by using any combination of groups of atoms, using a chemist's or crystallographer knowledge about the connectivity in your sample to constrain possible solutions; * an automatic correction for special positions and shared atoms between polyhedra, suitable for global optimization algorithms; * the ability to use simultaneously multiple powder patterns (X-rays, neutrons), as well as single crystal data (e.g. extracted from a powder pattern); * smart global optimization algorithms which can get out of false minima; * a graphical interface with a 3D crystal structure view, with live updates during the optimization process. This program can be used also for educational purposes, to show a 3D display of Crystal structures, and the associated powder pattern(s) (see how adding atoms, changing the lattice, or changing the spacegroup affects the powder spectrum and the 3D structure).

Changes:

objcryst-fox-1.9.6.0-1.R1296.fc15.i686 [3.2 MiB]	Changelog by Pascal (2011-08-18): - Update to upstream version
objcryst-fox-1.9.6.0-1.R1296.fc15.x86_64 [3.2 MiB]	Changelog by Pascal (2011-08-18): - Update to upstream version

Update: objcryst-fox-debuginfo-1.9.6.0-1.R1296.fc15

Thu, 18 Aug 2011 15:29:31 +0000

Package: objcryst-fox-debuginfo
Summary: Debug information for package objcryst-fox

Description:
This package provides debug information for package objcryst-fox. Debug information is useful when developing applications that use this package or when debugging this package.

Changes:

objcryst-fox-debuginfo-1.9.6.0-1.R1296.fc15.i686 [3 KiB]	Changelog by Pascal (2011-08-18): - Update to upstream version
objcryst-fox-debuginfo-1.9.6.0-1.R1296.fc15.x86_64 [3 KiB]	Changelog by Pascal (2011-08-18): - Update to upstream version

Update: newmat-11-3.fc15

Thu, 18 Aug 2011 14:15:06 +0000

Package: newmat
Summary: C++ matrix library

Description:
This C++ library is intended for scientists and engineers who need to manipulate a variety of types of matrices using standard matrix operations. Emphasis is on the kind of operations needed in statistical calculations such as least squares, linear equation solve and eigenvalues.

Changes:

newmat-11-3.fc15.i686 [176 KiB]	Changelog by Pascal (2011-07-19): - Fixed permissions on *.h files
newmat-11-3.fc15.x86_64 [176 KiB]	Changelog by Pascal (2011-07-19): - Fixed permissions on *.h files
newmat-11-2.fc15.x86_64 [176 KiB]	Changelog by Pascal (2009-09-15): - Introduction a SONAME of libnewmat.so.0 using Ralf's patch
newmat-11-2.fc15.i686 [176 KiB]	Changelog by Pascal (2009-09-15): - Introduction a SONAME of libnewmat.so.0 using Ralf's patch

Update: newmat-debuginfo-11-3.fc15

Thu, 18 Aug 2011 14:15:06 +0000

Package: newmat-debuginfo
Summary: Debug information for package newmat

Description:
This package provides debug information for package newmat. Debug information is useful when developing applications that use this package or when debugging this package.

Changes:

newmat-debuginfo-11-3.fc15.i686 [366 KiB]	Changelog by Pascal (2011-07-19): - Fixed permissions on *.h files
newmat-debuginfo-11-3.fc15.x86_64 [400 KiB]	Changelog by Pascal (2011-07-19): - Fixed permissions on *.h files
newmat-debuginfo-11-2.fc15.x86_64 [400 KiB]	Changelog by Pascal (2009-09-15): - Introduction a SONAME of libnewmat.so.0 using Ralf's patch
newmat-debuginfo-11-2.fc15.i686 [366 KiB]	Changelog by Pascal (2009-09-15): - Introduction a SONAME of libnewmat.so.0 using Ralf's patch

Update: newmat-devel-11-3.fc15

Thu, 18 Aug 2011 14:15:06 +0000

Package: newmat-devel
Summary: Development files for newmat

Description:
The newmat-devel package contains libraries and header files for developing applications that use newmat.

Changes:

newmat-devel-11-3.fc15.i686 [30 KiB]	Changelog by Pascal (2011-07-19): - Fixed permissions on *.h files
newmat-devel-11-3.fc15.x86_64 [30 KiB]	Changelog by Pascal (2011-07-19): - Fixed permissions on *.h files
newmat-devel-11-2.fc15.x86_64 [30 KiB]	Changelog by Pascal (2009-09-15): - Introduction a SONAME of libnewmat.so.0 using Ralf's patch
newmat-devel-11-2.fc15.i686 [30 KiB]	Changelog by Pascal (2009-09-15): - Introduction a SONAME of libnewmat.so.0 using Ralf's patch

Update: DRAWxtl-5.5-1.fc15

Tue, 16 Aug 2011 11:33:51 +0000

Package: DRAWxtl
Summary: DISPLAYS CRYSTAL STRUCTURES

Description:
The program DRAWxtl is the result of the collaboration of Larry W. Finger , retired from the Geophysical Laboratory, Washington, DC, Martin Kroeker, Institut fÃ¼r Anorganische und Analytische Chemie, UniversitÃ¤t Freiburg, Germany, and Brian Toby , Advanced Photon Source, Argonne National Laboratory, USA. The purpose of this program is to display crystal structures on ordinary computer hardware and operating systems. Four forms of graphics are produced: (1) an openGL window for immediate viewing, (2) the Persistence of Vision Ray Tracer (POV-RAY) scene language for publication-quality drawings, (3) the Virtual Reality Modeling Language (VRML) for dissemination across the Internet, and (4) a Postscript rendering of the OpenGL window for those that want high-quality output but do not have POV-RAY installed. The current program is an outgrowth of a former version named crystal that was written by Finger for the proprietary hardware and software of Advanced Visualization System. Reference: Larry W. Finger, Martin Kroeker, and Brian H. Toby, DRAWxtl, an open-source computer program to produce crystal-structure drawings, J. Applied Crystallography V40, pp. 188-192, 2007

Changes:

DRAWxtl-5.5-1.fc15.x86_64 [1.7 MiB]	Changelog by Pascal (2011-08-16): - upstream update
DRAWxtl-5.5-1.fc15.i686 [1.7 MiB]	Changelog by Pascal (2011-08-16): - upstream update

Update: debroglie-release-15-1.fc15

Tue, 19 Jul 2011 09:37:04 +0000

Package: debroglie-release
Summary: YUM configuration for Debroglie repository

Description:
This package contains yum configuration for the "Debroglie" RPM Repository, as well as the public GPG keys used to sign them.

Changes:

debroglie-release-15-1.fc15.noarch [4 KiB]

Changelog by Pascal Parois (2011-07-19):

- Setup fedora 15> Add new repository for automatic builds

Update: superflip-20100920-1.fc15

Fri, 03 Jun 2011 16:05:26 +0000

Package: superflip
Summary: Application of the charge-flipping algorithm

Description:
Superflip is a computer program for application of the charge-flipping algorithm to structure solution of crystal structures from diffraction data. Superflip works in arbitrary dimension and can be therefore used for solution of normal periodic structures, modulated structures and also quasicrystals. Oszlanyi G., Suto A. (2004): Ab initio structure solution by charge flipping, Acta Crystallogr. A60, 134-141

Changes:

superflip-20100920-1.fc15.i686 [658 KiB]	Changelog by Pascal (2010-11-08): - Update of superflip to version 20/09/2010
superflip-20100920-1.fc15.x86_64 [685 KiB]	Changelog by Pascal (2010-11-08): - Update of superflip to version 20/09/2010

Update: superflip-debuginfo-20100920-1.fc15

Fri, 03 Jun 2011 16:05:26 +0000

Package: superflip-debuginfo
Summary: Debug information for package superflip

Description:
This package provides debug information for package superflip. Debug information is useful when developing applications that use this package or when debugging this package.

Changes:

superflip-debuginfo-20100920-1.fc15.i686 [2 KiB]	Changelog by Pascal (2010-11-08): - Update of superflip to version 20/09/2010
superflip-debuginfo-20100920-1.fc15.x86_64 [2 KiB]	Changelog by Pascal (2010-11-08): - Update of superflip to version 20/09/2010

Update: EDMA-20090927-2.fc15

Fri, 03 Jun 2011 15:48:35 +0000

Package: EDMA
Summary: Analysis of discrete elecron density maps

Description:
EDMA (Electron Density Map Analysis) is a program for analysis of discrete elecron density maps. It was developed at the University of Bayreuth for analysis of Maximum Entropy maps in arbitrary dimensions as a part of the program suite BayMEM. However, EDMA is also an excellent tool for analysis of other electron density maps, in particular of those obtained by Superflip. Therefore Prof. Sander van Smaalen kindly agreed to make EDMA available for public also separately from the rest of the BayMEM suite. EDMA shares the file format and many keywords with Superflip and therefore it is practical to have only one input file for both Superflip and EDMA. van Smaalen S., Palatinus L., Schneider M. (2003): The Maximum Entropy Method in superspace, Acta Crystallogr. A59, 459-469

Changes:

EDMA-20090927-2.fc15.x86_64 [294 KiB]	Changelog by Pascal (2010-05-12): - New website url
EDMA-20090927-2.fc15.i686 [288 KiB]	Changelog by Pascal (2010-05-12): - New website url

Update: f3d-100119-2.fc15

Tue, 31 May 2011 22:40:32 +0000

Package: f3d
Summary: 3D visualisation of electron density maps

Description:
In small molecule crystallography, unlike protein crystallography, it is unusual to look at electron density maps. However, in certain circumstances, such as disorder, a program such as Michal Husak's MCE is an invaluable tool, but one which is unfortunately only available for Windows. F3D is designed to bring the same functionality to UNIX (and Linux) based computers, and includes many additional features. Reference: Duncan M. Tooke* and Anthony L. Spek Fourier3D: visualization of electron density and solvent-accessible voids in small-molecule crystallography J.Appl.Cryst. 2005, 38, 572-573

Changes:

f3d-100119-2.fc15.x86_64 [76 KiB]	Changelog by John John (2010-08-22): - Modified requires to allow for Fedora 13 htmlview issue
f3d-100119-2.fc15.i686 [74 KiB]	Changelog by John John (2010-08-22): - Modified requires to allow for Fedora 13 htmlview issue

Update: moliso-2.0.5-2.fc15

Tue, 31 May 2011 22:34:02 +0000

Package: moliso
Summary: A program for colour-mapped iso-surfaces

Description:
Moliso is a program to generate color mapped transparent 3D iso-surfaces from experimental XD grid and gaussian cube files. Reference: HÃ¼bschle C.B. and Luger P. ,J. Appl. Cryst. (2006). 39, 901-904

Changes:

moliso-2.0.5-2.fc15.x86_64 [2.7 MiB]

Changelog by John (2009-12-01):

- Changed licence from BSD to GPLv3
- Requires mjpegtools bumped due not present in standard Fedora
  need to make sure all supported repos have access to rpmfusion

moliso-2.0.5-2.fc15.i686 [2.7 MiB]

Changelog by John (2009-12-01):

- Changed licence from BSD to GPLv3
- Requires mjpegtools bumped due not present in standard Fedora
  need to make sure all supported repos have access to rpmfusion

Update: opix-090820-7.fc15

Tue, 31 May 2011 22:11:07 +0000

Package: opix
Summary: Tools for the calculation of intermolecular interactions & crystal energies

Description:
OPiX is a program package for the calculation of molecular and intermolecular properties. It has been designed for organic molecules and crystals, but it can be useful for other systems too. It is written in featureless fortran and it compiles and operates on all types of computers. Units are angstrom for all lengths and coordinates (except fractional coordinates), and kJ mol-1 for all energies. These units are embedded in the code at several places and the package cannot be reconverted to other units. OPiX uses file-to file input options, and there are no windows or menus. Some programs require interactive input from keyboard. All modules check input files for errors, and try to prevent the user from taking forbidden paths or attempting impossible calculations. Error messages are issued, with a tentative explanation of the problem and suggestions. The screening is not (cannot) be 100% foolproof. Additional infomations and output explanations are given in the Worked Examples section. Reference: Gavezzotti, A. Calculation of lattice energies of organic crystals: the PIXEL integration method in comparison with more traditional methods Z. Krist. 2005, 220, 499-510. Further information: Gavezzotti, A. * Thu Aug 20 2009 John <rpm at x hyphen rayman dot co dot uk> - 0908020-3 - Removed optimisation of code as caused inconsistent results The Pixel module of the OPiX computer program package: affordable calculation of intermolecular interaction energies for large organic molecules and crystals In: Newsletter nov. 2006, International Union of Crystallography, Commission for Crystallographic Computing (Chair: A.L.Spek), pp. 45-58.

Changes:

opix-090820-7.fc15.x86_64 [3.7 MiB]	Changelog by John (2009-08-20): - Removed -O3 compile option
opix-090820-7.fc15.i686 [3.7 MiB]	Changelog by John (2009-08-20): - Removed -O3 compile option

Update: platon-110526-1.fc15

Tue, 31 May 2011 21:31:41 +0000

Package: platon
Summary: PLATON is a versatile SHELX97 compatible multipurpose crystallographic tool

Description:
PLATON is a versatile SHELX97 compatible multipurpose crystallographic tool. Most PLATON features complement those available in the excellent and widely distributed SHELX97 package for crystal structure determination and refinement. Historically (1980) PLATON started out as a program for the automated calculation of derived geometrical data (i.e. bond distances, bond angles and torsion angles, including su's (esd's)) for structures refined with SHELX76. Since then, that basic function evolved into an automatic function to calculate everything of possible interest (both intra- and intermolecular)for a given structural parameter set (Instruction: CALC). Over time, various other tools were introduced (Molecular Graphics i.e. PLUTON & ORTEP, Absorption correction, Data Validation etc.), some of which requiring a reflection datafile as well. Several functions in PLATON (e.g. SPGR and EXOR) are there to implement calculations needed for datareduction, structure determination and refinement with a program system called 'SYSTEM-S'. Reference: A.L.Spek (2008) PLATON, A Multipurpose Crystallographic Tool, Utrecht University, Utrecht, The Netherlands. or A.L.Spek, J.Appl.Cryst. 2003, 36, 7-13 A.L.Spek Acta Cryst. 2009, D65, 148-155

Changes:

platon-110526-1.fc15.x86_64 [8.2 MiB]

Changelog by John (2011-05-31):

- 110526 version
- -J option + various updates & corrections
- Revised output file naming for SQUEEZE + Update Bijvoet tool
- Suppression of SQUEEZE use related ALERTS
- q-display option added in Simulated Powder PLOT
- Minor Update

platon-110526-1.fc15.i686 [8.1 MiB]

Changelog by John (2011-05-31):

- 110526 version
- -J option + various updates & corrections
- Revised output file naming for SQUEEZE + Update Bijvoet tool
- Suppression of SQUEEZE use related ALERTS
- q-display option added in Simulated Powder PLOT
- Minor Update