head 1.5; access; symbols pkgsrc-2023Q4:1.5.0.18 pkgsrc-2023Q4-base:1.5 pkgsrc-2023Q3:1.5.0.16 pkgsrc-2023Q3-base:1.5 pkgsrc-2023Q2:1.5.0.14 pkgsrc-2023Q2-base:1.5 pkgsrc-2023Q1:1.5.0.12 pkgsrc-2023Q1-base:1.5 pkgsrc-2022Q4:1.5.0.10 pkgsrc-2022Q4-base:1.5 pkgsrc-2022Q3:1.5.0.8 pkgsrc-2022Q3-base:1.5 pkgsrc-2022Q2:1.5.0.6 pkgsrc-2022Q2-base:1.5 pkgsrc-2022Q1:1.5.0.4 pkgsrc-2022Q1-base:1.5 pkgsrc-2021Q4:1.5.0.2 pkgsrc-2021Q4-base:1.5 pkgsrc-2021Q3:1.3.0.16 pkgsrc-2021Q3-base:1.3 pkgsrc-2021Q2:1.3.0.14 pkgsrc-2021Q2-base:1.3 pkgsrc-2021Q1:1.3.0.12 pkgsrc-2021Q1-base:1.3 pkgsrc-2020Q4:1.3.0.10 pkgsrc-2020Q4-base:1.3 pkgsrc-2020Q3:1.3.0.8 pkgsrc-2020Q3-base:1.3 pkgsrc-2020Q2:1.3.0.6 pkgsrc-2020Q2-base:1.3 pkgsrc-2020Q1:1.3.0.2 pkgsrc-2020Q1-base:1.3 pkgsrc-2019Q4:1.3.0.4 pkgsrc-2019Q4-base:1.3 pkgsrc-2019Q3:1.2.0.34 pkgsrc-2019Q3-base:1.2 pkgsrc-2019Q2:1.2.0.32 pkgsrc-2019Q2-base:1.2 pkgsrc-2019Q1:1.2.0.30 pkgsrc-2019Q1-base:1.2 pkgsrc-2018Q4:1.2.0.28 pkgsrc-2018Q4-base:1.2 pkgsrc-2018Q3:1.2.0.26 pkgsrc-2018Q3-base:1.2 pkgsrc-2018Q2:1.2.0.24 pkgsrc-2018Q2-base:1.2 pkgsrc-2018Q1:1.2.0.22 pkgsrc-2018Q1-base:1.2 pkgsrc-2017Q4:1.2.0.20 pkgsrc-2017Q4-base:1.2 pkgsrc-2017Q3:1.2.0.18 pkgsrc-2017Q3-base:1.2 pkgsrc-2017Q2:1.2.0.14 pkgsrc-2017Q2-base:1.2 pkgsrc-2017Q1:1.2.0.12 pkgsrc-2017Q1-base:1.2 pkgsrc-2016Q4:1.2.0.10 pkgsrc-2016Q4-base:1.2 pkgsrc-2016Q3:1.2.0.8 pkgsrc-2016Q3-base:1.2 pkgsrc-2016Q2:1.2.0.6 pkgsrc-2016Q2-base:1.2 pkgsrc-2016Q1:1.2.0.4 pkgsrc-2016Q1-base:1.2 pkgsrc-2015Q4:1.2.0.2 pkgsrc-2015Q4-base:1.2 pkgsrc-2015Q3:1.1.1.1.0.2 pkgsrc-2015Q3-base:1.1.1.1 pkgsrc-base:1.1.1.1 TNF:1.1.1; locks; strict; comment @# @; 1.5 date 2021.10.26.10.03.39; author nia; state Exp; branches; next 1.4; commitid R64ULQLy8JYkZieD; 1.4 date 2021.10.07.13.19.39; author nia; state Exp; branches; next 1.3; commitid CQ422EVgQgYxGSbD; 1.3 date 2019.12.21.23.28.02; author joerg; state Exp; branches; next 1.2; commitid AVSXKHXKArQq8DPB; 1.2 date 2015.11.02.18.42.21; author agc; state Exp; branches; next 1.1; commitid QWWynLrDLYuI4yHy; 1.1 date 2015.07.22.19.05.10; author asau; state Exp; branches 1.1.1.1; next ; commitid KcYfw1jFGvVhwjuy; 1.1.1.1 date 2015.07.22.19.05.10; author asau; state Exp; branches; next ; commitid KcYfw1jFGvVhwjuy; desc @@ 1.5 log @biology: Replace RMD160 checksums with BLAKE2s checksums All checksums have been double-checked against existing RMD160 and SHA512 hashes @ text @$NetBSD: distinfo,v 1.4 2021/10/07 13:19:39 nia Exp $ BLAKE2s (GabeditSrc248.tar.gz) = f6cd0d75f1297131be7f91a882922eda7817076db364a299c52671326f5b8e05 SHA512 (GabeditSrc248.tar.gz) = d06b54693c4887e3cecb6bb20b98307db8aeb7f32ff87b85af536a4034f2d6af04f30809c04e29ed6fb4744e6290dcd276c9f85b2940daa71a595f6bd5f154da Size (GabeditSrc248.tar.gz) = 1992373 bytes SHA1 (patch-platforms_CONFIG.unix) = c8116441875b943ac25e9ff41d7942d19f391038 SHA1 (patch-src_Common_Gabedit.c) = 44d14190db24e88c20618a0167b2699e234288e8 @ 1.4 log @biology: Remove SHA1 hashes for distfiles @ text @d1 1 a1 1 $NetBSD: distinfo,v 1.3 2019/12/21 23:28:02 joerg Exp $ d3 1 a3 1 RMD160 (GabeditSrc248.tar.gz) = 8dec36e32d493c8e024b7a5bdc386da48ad79675 @ 1.3 log @Don't hardcode libgomp, but use -fopenmp for linking. Fixes clang with libomp. @ text @d1 1 a1 1 $NetBSD: distinfo,v 1.2 2015/11/02 18:42:21 agc Exp $ a2 1 SHA1 (GabeditSrc248.tar.gz) = 7a48f42c39258471faa0a3942890c16b6290de41 @ 1.2 log @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. @ text @d1 1 a1 1 $NetBSD: distinfo,v 1.1.1.1 2015/07/22 19:05:10 asau Exp $ d7 1 @ 1.1 log @Initial revision @ text @d1 1 a1 1 $NetBSD$ d5 1 @ 1.1.1.1 log @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). @ text @@