pkgsrc/biology/gabedit/distinfo

$NetBSD: distinfo,v 1.3 2019/12/21 23:28:02 joerg Exp $

SHA1 (GabeditSrc248.tar.gz) = 7a48f42c39258471faa0a3942890c16b6290de41
RMD160 (GabeditSrc248.tar.gz) = 8dec36e32d493c8e024b7a5bdc386da48ad79675
SHA512 (GabeditSrc248.tar.gz) = d06b54693c4887e3cecb6bb20b98307db8aeb7f32ff87b85af536a4034f2d6af04f30809c04e29ed6fb4744e6290dcd276c9f85b2940daa71a595f6bd5f154da
Size (GabeditSrc248.tar.gz) = 1992373 bytes
SHA1 (patch-platforms_CONFIG.unix) = c8116441875b943ac25e9ff41d7942d19f391038
SHA1 (patch-src_Common_Gabedit.c) = 44d14190db24e88c20618a0167b2699e234288e8
Don't hardcode libgomp, but use -fopenmp for linking. Fixes clang with libomp. 2019-12-22 00:28:02 +01:00			$NetBSD: distinfo,v 1.3 2019/12/21 23:28:02 joerg Exp $
Import Gabedit 2.4.8 as biology/gabedit. Gabedit is a graphical user interface to computational chemistry packages like Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess and Q-Chem. It can display a variety of calculation results including support for most major molecular file formats. The advanced "Molecule Builder" allows to rapidly sketch in molecules and examine them in 3D. Graphics can be exported to various formats, including animations. Major features * Gabedit can create input file for GAMESS(US), GAUSSIAN, MOLCAS, MOLPRO , MPQC, OpenMopac, Orca, PCGamess and Q-Chem. * Gabedit can graphically display a variety of Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess, Q-Chem, (partially) ErgoSCF and (partially) ADF calculation results, including the following: + Molecular orbitals. + Surfaces from the electron density, electrostatic potential, NMR shielding density, and other properties. + Surfaces may be displayed in solid, translucent and wire mesh modes. they are can be colorcoded by a separate property. + Contours (colorcoded), Planes colorcoded, Dipole. XYZ axes and the principal axes of the molecule. + Animation of the normal modes corresponding to vibrational frequencies. + Animation of the rotation of geometry, surfaces, contours, planes colorcoded, xyz and the principal axes of the molecule. + Animation of contours, Animation of planes colorcoded. * Gabedit can display UV-Vis, IR and Raman computed spectra. * Gabedit can generate a povray file for geometry (including hydrogen's bond),surfaces (including colorcoded surfaces), contours, planes colorcoded. * Gabedit can save picture in BMP, JPEG, PNG, PPM and PS format. * Gabedit can generate automatically a series of pictures for animation (vibration, geometry convergence, rotation, contours, planes colorcoded). * Simulated Annealing with Molecular Dynamics is implemented in Gabedit (using Amber 99 molecular mechanics parameters). 2015-07-22 21:05:10 +02:00
			`SHA1 (GabeditSrc248.tar.gz) = 7a48f42c39258471faa0a3942890c16b6290de41`
			`RMD160 (GabeditSrc248.tar.gz) = 8dec36e32d493c8e024b7a5bdc386da48ad79675`
Add SHA512 digests for distfiles for biology category. Existing SHA1 digests verified, all found to be the same on the machine holding the existing distfiles (morden). Existing SHA1 digests retained for now as an audit trail. 2015-11-02 19:42:20 +01:00			`SHA512 (GabeditSrc248.tar.gz) = d06b54693c4887e3cecb6bb20b98307db8aeb7f32ff87b85af536a4034f2d6af04f30809c04e29ed6fb4744e6290dcd276c9f85b2940daa71a595f6bd5f154da`
Import Gabedit 2.4.8 as biology/gabedit. Gabedit is a graphical user interface to computational chemistry packages like Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess and Q-Chem. It can display a variety of calculation results including support for most major molecular file formats. The advanced "Molecule Builder" allows to rapidly sketch in molecules and examine them in 3D. Graphics can be exported to various formats, including animations. Major features * Gabedit can create input file for GAMESS(US), GAUSSIAN, MOLCAS, MOLPRO , MPQC, OpenMopac, Orca, PCGamess and Q-Chem. * Gabedit can graphically display a variety of Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess, Q-Chem, (partially) ErgoSCF and (partially) ADF calculation results, including the following: + Molecular orbitals. + Surfaces from the electron density, electrostatic potential, NMR shielding density, and other properties. + Surfaces may be displayed in solid, translucent and wire mesh modes. they are can be colorcoded by a separate property. + Contours (colorcoded), Planes colorcoded, Dipole. XYZ axes and the principal axes of the molecule. + Animation of the normal modes corresponding to vibrational frequencies. + Animation of the rotation of geometry, surfaces, contours, planes colorcoded, xyz and the principal axes of the molecule. + Animation of contours, Animation of planes colorcoded. * Gabedit can display UV-Vis, IR and Raman computed spectra. * Gabedit can generate a povray file for geometry (including hydrogen's bond),surfaces (including colorcoded surfaces), contours, planes colorcoded. * Gabedit can save picture in BMP, JPEG, PNG, PPM and PS format. * Gabedit can generate automatically a series of pictures for animation (vibration, geometry convergence, rotation, contours, planes colorcoded). * Simulated Annealing with Molecular Dynamics is implemented in Gabedit (using Amber 99 molecular mechanics parameters). 2015-07-22 21:05:10 +02:00			`Size (GabeditSrc248.tar.gz) = 1992373 bytes`
Don't hardcode libgomp, but use -fopenmp for linking. Fixes clang with libomp. 2019-12-22 00:28:02 +01:00			`SHA1 (patch-platforms_CONFIG.unix) = c8116441875b943ac25e9ff41d7942d19f391038`
Import Gabedit 2.4.8 as biology/gabedit. Gabedit is a graphical user interface to computational chemistry packages like Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess and Q-Chem. It can display a variety of calculation results including support for most major molecular file formats. The advanced "Molecule Builder" allows to rapidly sketch in molecules and examine them in 3D. Graphics can be exported to various formats, including animations. Major features * Gabedit can create input file for GAMESS(US), GAUSSIAN, MOLCAS, MOLPRO , MPQC, OpenMopac, Orca, PCGamess and Q-Chem. * Gabedit can graphically display a variety of Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess, Q-Chem, (partially) ErgoSCF and (partially) ADF calculation results, including the following: + Molecular orbitals. + Surfaces from the electron density, electrostatic potential, NMR shielding density, and other properties. + Surfaces may be displayed in solid, translucent and wire mesh modes. they are can be colorcoded by a separate property. + Contours (colorcoded), Planes colorcoded, Dipole. XYZ axes and the principal axes of the molecule. + Animation of the normal modes corresponding to vibrational frequencies. + Animation of the rotation of geometry, surfaces, contours, planes colorcoded, xyz and the principal axes of the molecule. + Animation of contours, Animation of planes colorcoded. * Gabedit can display UV-Vis, IR and Raman computed spectra. * Gabedit can generate a povray file for geometry (including hydrogen's bond),surfaces (including colorcoded surfaces), contours, planes colorcoded. * Gabedit can save picture in BMP, JPEG, PNG, PPM and PS format. * Gabedit can generate automatically a series of pictures for animation (vibration, geometry convergence, rotation, contours, planes colorcoded). * Simulated Annealing with Molecular Dynamics is implemented in Gabedit (using Amber 99 molecular mechanics parameters). 2015-07-22 21:05:10 +02:00			`SHA1 (patch-src_Common_Gabedit.c) = 44d14190db24e88c20618a0167b2699e234288e8`