Debroglie's repository for fedora

Update: tonto-chem-2.3.20110915svn-1.fc13

Fri, 16 Sep 2011 17:32:44 +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.fc13.x86_64 [2.9 MiB]	Changelog by Pascal Parois (2011-09-15): - SVN version 3534
tonto-chem-2.3.20110915svn-1.fc13.i686 [2.5 MiB]	Changelog by Pascal Parois (2011-09-15): - SVN version 3534

Update: tonto-chem-common-2.3.20110915svn-1.fc13

Fri, 16 Sep 2011 17:32:44 +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.fc13.x86_64 [1.7 MiB]	Changelog by Pascal Parois (2011-09-15): - SVN version 3534
tonto-chem-common-2.3.20110915svn-1.fc13.i686 [1.7 MiB]	Changelog by Pascal Parois (2011-09-15): - SVN version 3534

Update: tonto-chem-mpich2-2.3.20110915svn-1.fc13

Fri, 16 Sep 2011 17:32:44 +0000

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

Description:
mpich2 build of tonto-chem.

Changes:

tonto-chem-mpich2-2.3.20110915svn-1.fc13.x86_64 [3.0 MiB]	Changelog by Pascal Parois (2011-09-15): - SVN version 3534
tonto-chem-mpich2-2.3.20110915svn-1.fc13.i686 [2.6 MiB]	Changelog by Pascal Parois (2011-09-15): - SVN version 3534

Update: tonto-chem-openmpi-2.3.20110915svn-1.fc13

Fri, 16 Sep 2011 17:32:44 +0000

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

Description:
Openmpi build of tonto-chem.

Changes:

tonto-chem-openmpi-2.3.20110915svn-1.fc13.x86_64 [3.0 MiB]	Changelog by Pascal Parois (2011-09-15): - SVN version 3534
tonto-chem-openmpi-2.3.20110915svn-1.fc13.i686 [2.6 MiB]	Changelog by Pascal Parois (2011-09-15): - SVN version 3534

Update: objcryst-fox-1.9.6.0-1.R1296.fc13

Thu, 18 Aug 2011 16:02:05 +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.fc13.x86_64 [3.3 MiB]	Changelog by Pascal (2011-08-18): - Update to upstream version
objcryst-fox-1.9.6.0-1.R1296.fc13.i686 [3.3 MiB]	Changelog by Pascal (2011-08-18): - Update to upstream version
objcryst-fox-1.9.0.2-1.R1215.fc13.i686 [3.2 MiB]	Changelog by Pascal (2010-02-01): - Update to upstream version
objcryst-fox-1.9.0.2-1.R1215.fc13.x86_64 [3.2 MiB]	Changelog by Pascal (2010-02-01): - Update to upstream version

Update: objcryst-fox-debuginfo-1.9.6.0-1.R1296.fc13

Thu, 18 Aug 2011 16:02:05 +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.fc13.x86_64 [3 KiB]	Changelog by Pascal (2011-08-18): - Update to upstream version
objcryst-fox-debuginfo-1.9.6.0-1.R1296.fc13.i686 [3 KiB]	Changelog by Pascal (2011-08-18): - Update to upstream version
objcryst-fox-debuginfo-1.9.0.2-1.R1215.fc13.i686 [2 KiB]	Changelog by Pascal (2010-02-01): - Update to upstream version
objcryst-fox-debuginfo-1.9.0.2-1.R1215.fc13.x86_64 [2 KiB]	Changelog by Pascal (2010-02-01): - Update to upstream version

Update: newmat-11-3.fc13

Thu, 18 Aug 2011 13:56:58 +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.fc13.x86_64 [177 KiB]	Changelog by Pascal (2011-07-19): - Fixed permissions on *.h files
newmat-11-3.fc13.i686 [175 KiB]	Changelog by Pascal (2011-07-19): - Fixed permissions on *.h files
newmat-11-2.fc13.i686 [176 KiB]	Changelog by Pascal (2009-09-15): - Introduction a SONAME of libnewmat.so.0 using Ralf's patch
newmat-11-2.fc13.x86_64 [177 KiB]	Changelog by Pascal (2009-09-15): - Introduction a SONAME of libnewmat.so.0 using Ralf's patch

Update: newmat-debuginfo-11-3.fc13

Thu, 18 Aug 2011 13:56:58 +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.fc13.x86_64 [381 KiB]	Changelog by Pascal (2011-07-19): - Fixed permissions on *.h files
newmat-debuginfo-11-3.fc13.i686 [355 KiB]	Changelog by Pascal (2011-07-19): - Fixed permissions on *.h files
newmat-debuginfo-11-2.fc13.i686 [354 KiB]	Changelog by Pascal (2009-09-15): - Introduction a SONAME of libnewmat.so.0 using Ralf's patch
newmat-debuginfo-11-2.fc13.x86_64 [383 KiB]	Changelog by Pascal (2009-09-15): - Introduction a SONAME of libnewmat.so.0 using Ralf's patch

Update: newmat-devel-11-3.fc13

Thu, 18 Aug 2011 13:56:58 +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.fc13.x86_64 [31 KiB]	Changelog by Pascal (2011-07-19): - Fixed permissions on *.h files
newmat-devel-11-3.fc13.i686 [31 KiB]	Changelog by Pascal (2011-07-19): - Fixed permissions on *.h files
newmat-devel-11-2.fc13.i686 [31 KiB]	Changelog by Pascal (2009-09-15): - Introduction a SONAME of libnewmat.so.0 using Ralf's patch
newmat-devel-11-2.fc13.x86_64 [31 KiB]	Changelog by Pascal (2009-09-15): - Introduction a SONAME of libnewmat.so.0 using Ralf's patch

Update: DRAWxtl-5.5-1.fc13

Tue, 16 Aug 2011 12:11:22 +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.fc13.i686 [2.7 MiB]	Changelog by Pascal (2011-08-16): - upstream update
DRAWxtl-5.5-1.fc13.x86_64 [2.8 MiB]	Changelog by Pascal (2011-08-16): - upstream update

Update: debroglie-release-13-2.fc13

Tue, 19 Jul 2011 10:04:43 +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-13-2.fc13.noarch [4 KiB]	Changelog by Pascal Parois (2011-07-19): - Setup fedora 15> Add new repository for automatic builds
debroglie-release-13-1.fc13.noarch [4 KiB]	Changelog by Pascal Parois (2010-05-01): - Setup Fedora 13

Update: platon-110324-1.fc13

Fri, 25 Mar 2011 17:36:30 +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-110324-1.fc13.x86_64 [8.4 MiB]	Changelog by John (2011-03-25): - 110324 version - Handling of negative values of _symmetry_equiv_pos_wsite_id - Minor Update LePage algorithm - Automated Student-t parameter determination - Update SPF to CIF option - Implementation of Student-t Probability Plot - Update/Fine-Tuning Validation Criteria - Update/Fine-Tuning Validation Criteria - Minor Validation Update - Minor Update (C-H..X) Button - Corrections for .res data - Minor Updates - Minor Updates - Negative Disorder Group Number Handling - Minor Changes - Refinement of ALERT _076 + the '-B' option - Minor Updates - Minor Corrections - Minor Correction/Update - Update (New ALERTS _002 & _003) + correction Structure Tidy
platon-110324-1.fc13.i686 [8.3 MiB]	Changelog by John (2011-03-25): - 110324 version - Handling of negative values of _symmetry_equiv_pos_wsite_id - Minor Update LePage algorithm - Automated Student-t parameter determination - Update SPF to CIF option - Implementation of Student-t Probability Plot - Update/Fine-Tuning Validation Criteria - Update/Fine-Tuning Validation Criteria - Minor Validation Update - Minor Update (C-H..X) Button - Corrections for .res data - Minor Updates - Minor Updates - Negative Disorder Group Number Handling - Minor Changes - Refinement of ALERT _076 + the '-B' option - Minor Updates - Minor Corrections - Minor Correction/Update - Update (New ALERTS _002 & _003) + correction Structure Tidy
platon-110104-1.fc13.x86_64 [8.4 MiB]	Changelog by John (2011-01-08): - 110104 version - Update (New ALERTS _018 & _019)
platon-110104-1.fc13.i686 [8.3 MiB]	Changelog by John (2011-01-08): - 110104 version - Update (New ALERTS _018 & _019)
platon-101207-1.fc13.x86_64 [8.4 MiB]	Changelog by John (2010-12-14): - 101207 version - Minor Update(s) - Minor Update for Synchrotron data - 'CrystalStructure FCF format added' - Update R/S Assignments
platon-101207-1.fc13.i686 [8.3 MiB]	Changelog by John (2010-12-14): - 101207 version - Minor Update(s) - Minor Update for Synchrotron data - 'CrystalStructure FCF format added' - Update R/S Assignments
platon-101013-1.fc13.i686 [8.2 MiB]	Changelog by Pascal Parois (2010-10-17): - 101013 version - Minor Update, corrections - new feature: PAGEHEADER Toggle - new feature: NEW KEYBOARD INSTRUCTION: 'ANOM element_type wavelength' - new feature: New ALERT _303 + optimization issue solved - new feature: Angle calculation between crystal faces and netplanes added - new feature: New ALERT _934 added
platon-101013-1.fc13.x86_64 [8.3 MiB]	Changelog by Pascal Parois (2010-10-17): - 101013 version - Minor Update, corrections - new feature: PAGEHEADER Toggle - new feature: NEW KEYBOARD INSTRUCTION: 'ANOM element_type wavelength' - new feature: New ALERT _303 + optimization issue solved - new feature: Angle calculation between crystal faces and netplanes added - new feature: New ALERT _934 added
platon-100824-1.fc13.x86_64 [8.3 MiB]	Changelog by Pascal Parois (2010-08-26): - 100712 version - Minor Updates & Corrections
platon-100824-1.fc13.i386 [8.1 MiB]	Changelog by Pascal Parois (2010-08-26): - 100712 version - Minor Updates & Corrections
platon-100712-1.fc13.x86_64 [7.8 MiB]	Changelog by John (2010-07-12): - 100712 version - New ALERTS _980,_981,_982,_983 - Minor Updates - Minor Updates & Corrections - Minor Updates & Corrections
platon-100712-1.fc13.i686 [7.7 MiB]	Changelog by John (2010-07-12): - 100712 version - New ALERTS _980,_981,_982,_983 - Minor Updates - Minor Updates & Corrections - Minor Updates & Corrections
platon-100421-1.fc13.x86_64 [5.4 MiB]	Changelog by John (2010-04-21): - Changed spec to reflect doc path change - 100331 version - Minor Update - New Compare: platon -d file1.fcf file2.fcf - Corrections + Update - Fobs/Fcalc Scatterplot added (in Variance Analysis) - Minor Update - Minor Update
platon-100421-1.fc13.i686 [5.3 MiB]	Changelog by John (2010-04-21): - Changed spec to reflect doc path change - 100331 version - Minor Update - New Compare: platon -d file1.fcf file2.fcf - Corrections + Update - Fobs/Fcalc Scatterplot added (in Variance Analysis) - Minor Update - Minor Update

Update: edensgrid-0.3-1.fc13

Mon, 11 Oct 2010 08:15:15 +0000

Package: edensgrid
Summary: Electron density grid calculator

Description:
Edensgrid calulcates electron density grids, or difference electron density grids from shelx list 3 fcf files. The grid output is an ascii file.

Changes:

edensgrid-0.3-1.fc13.i686 [161 KiB]	Changelog by Pascal Parois (2010-10-11): - software update
edensgrid-0.3-1.fc13.x86_64 [180 KiB]	Changelog by Pascal Parois (2010-10-11): - software update
edensgrid-0.1-1.fc13.i686 [149 KiB]	Changelog by Pascal Parois (2010-09-16): - first public version
edensgrid-0.1-1.fc13.x86_64 [166 KiB]	Changelog by Pascal Parois (2010-09-16): - first public version

Update: ediffana-0.1-1.fc13

Thu, 16 Sep 2010 13:26:30 +0000

Package: ediffana
Summary: Tool to check the featureless of the difference electron density grids

Description:
Ediffana plot graphs of the distribution of difference electron density values in a grid. It also calculates some statistics to help to check the normality of the distribution.

Changes:

ediffana-0.1-1.fc13.noarch [20 KiB]

Changelog by Pascal Parois (2010-09-16):

- first public version

Update: flipsmall-20090610-2.fc13

Wed, 19 May 2010 07:49:29 +0000

Package: flipsmall
Summary: Prepares input file for Superflip and EDMA

Description:
Flipsmall (FLIPping for SMALL molecules) is a C-shell script that reads a SHELX-style ins and hkl file, prepares input file for Superflip and EDMA, and runs the programs. The result is an .ins file with the structure that can be directly read by SHLEXL or other software. Flipsmall has been largely written by Arie van der Lee. It has been designed to allow an automated structure solution including the determination of symmetry. It is an ideal tool for quickly getting a solution from Superflip and EDMA, especially for crystallographers that are used to work with SHELX files.

Changes:

flipsmall-20090610-2.fc13.noarch [10 KiB]

Changelog by Pascal (2010-05-12):

- New url website

Update: jana-2000-2.fc13

Tue, 18 May 2010 19:12:14 +0000

Package: jana
Summary: Structure analysis of crystals periodics from diffraction data

Description:
Jana2000 is a crystallographic program focused to solution, refinement and interpretation of difficult, especially modulated structures. It calculates structures having up to three modulation vectors from powder as well as single crystal data measured with X-ray or neutron diffraction.

Changes:

jana-2000-2.fc13.i686 [3.1 MiB]	Changelog by Pascal Parois (2010-05-18): - url update - fedora 13 rebuild
jana-2000-2.fc13.x86_64 [3.3 MiB]	Changelog by Pascal Parois (2010-05-18): - url update - fedora 13 rebuild

Update: dirdif-2008.3-2.fc13

Tue, 18 May 2010 16:13:05 +0000

Package: dirdif
Summary: DIRDIF-2008 is a program for solving crystal structures

Description:
A computer program for Crystal Structure Determination by Patterson Methods and Direct Methods applied to Difference Structure Factors. Reference: P.T. Beurskens, G. Beurskens, R. de Gelder, S. Garcia-Granda, R.O. Gould, and J.M.M. Smits (2008). The DIRDIF2008 program system, Crystallography Laboratory, University of Nijmegen, The Netherlands.

Changes:

dirdif-2008.3-2.fc13.x86_64 [1.8 MiB]	Changelog by Pascal (2010-05-18): - change flag from O3 to O2 - fedora 13 rebuild
dirdif-2008.3-2.fc13.i686 [1.7 MiB]	Changelog by Pascal (2010-05-18): - change flag from O3 to O2 - fedora 13 rebuild

Update: EDMA-20090927-2.fc13

Wed, 12 May 2010 10:58:09 +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.fc13.i686 [293 KiB]	Changelog by Pascal (2010-05-12): - New website url
EDMA-20090927-2.fc13.x86_64 [301 KiB]	Changelog by Pascal (2010-05-12): - New website url

Update: superflip-20100415-1.fc13

Wed, 12 May 2010 09:24:48 +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-20100415-1.fc13.i686 [681 KiB]	Changelog by Pascal (2010-05-12): - Update of superflip to version 15/04/2010
superflip-20100415-1.fc13.x86_64 [715 KiB]	Changelog by Pascal (2010-05-12): - Update of superflip to version 15/04/2010

Update: superflip-debuginfo-20100415-1.fc13

Wed, 12 May 2010 09:24:48 +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-20100415-1.fc13.i686 [3 KiB]	Changelog by Pascal (2010-05-12): - Update of superflip to version 15/04/2010
superflip-debuginfo-20100415-1.fc13.x86_64 [3 KiB]	Changelog by Pascal (2010-05-12): - Update of superflip to version 15/04/2010