{"bugs":[{"bugid":917252,"firstseen":"2023-11-12T13:04:44.282742","severity":"normal","status":"CONFIRMED","summary":"sci-chemistry\/pdbmat-3.89-r1 - -- Configuring incomplete, errors occurred!"}],"categories":[{"categoryid":416,"name":"sci-chemistry","summary":"The sci-chemistry category contains software that can be used in chemistral scientific environments."},{"categoryid":396,"name":"virtual","summary":"The virtual category contains packages which satisfy virtual dependencies."}],"changelog":[{"authoremail":"repomirrorci@gentoo.org","authorname":"Repository mirror & CI","commitid":"706d4f5beb249c1ddbf1311c33e8f02274f3ab90","committime":"2022-02-27T22:51:45","packageid":59046,"repoid":1,"summary":"Merge updates from master"},{"authoremail":"sam@gentoo.org","authorname":"Sam James","body":"Closes: https:\/\/bugs.gentoo.org\/809773\nCloses: https:\/\/bugs.gentoo.org\/834303\nSigned-off-by: Sam James ","commitid":"bc5b58f78574e2a185a02ab4b56230a02f1090ff","committime":"2022-02-27T22:39:37","packageid":59046,"repoid":1,"summary":"sci-chemistry\/pdbmat: port to EAPI 8"},{"authoremail":"repo-qa-checks@gentoo.org","authorname":"Repository QA checks","commitid":"25093d6359f778b8d1052f66ba9e26fc29ded21a","committime":"2017-02-28T20:35:29","packageid":59046,"repoid":1,"summary":"Merge updates from master"},{"authoremail":"robbat2@gentoo.org","authorname":"Robin H. Johnson","body":"Signed-off-by: Robin H. Johnson ","commitid":"61b861acd7b49083dab687e133f30f3331cb7480","committime":"2017-02-28T19:47:27","packageid":59046,"repoid":1,"summary":"Drop $Id$ per council decision in bug #611234."},{"authoremail":"repo-qa-checks@gentoo.org","authorname":"Repository QA checks","commitid":"a8190610180033305913dd1b4c65be2d58251e27","committime":"2017-02-10T20:21:57","packageid":59046,"repoid":1,"summary":"Merge updates from master"},{"authoremail":"johu@gentoo.org","authorname":"Johannes Huber","body":"Package-Manager: Portage-2.3.3, Repoman-2.3.1","commitid":"e2969c1d302e3938834de1b370691b786f438dde","committime":"2017-02-10T20:18:13","packageid":59046,"repoid":1,"summary":"sci-chemistry\/pdbmat: EAPI 6"},{"authoremail":"repo-qa-checks@gentoo.org","authorname":"Repository QA checks","commitid":"945f0d2a26da4f944fd06ad6a874f69d37ce1e06","committime":"2015-08-09T09:26:46","packageid":59046,"repoid":1,"summary":"2015-08-09 09:26:21 UTC"},{"authoremail":"robbat2@gentoo.org","authorname":"Robin H. Johnson","body":"This commit represents a new era for Gentoo:\nStoring the gentoo-x86 tree in Git, as converted from CVS.\n\nThis commit is the start of the NEW history.\nAny historical data is intended to be grafted onto this point.\n\nCreation process:\n1. Take final CVS checkout snapshot\n2. Remove ALL ChangeLog* files\n3. Transform all Manifests to thin\n4. Remove empty Manifests\n5. Convert all stale $Header$\/$Id$ CVS keywords to non-expanded Git $Id$\n5.1. Do not touch files with -kb\/-ko keyword flags.\n\nSigned-off-by: Robin H. Johnson \nX-Thanks: Alec Warner - did the GSoC 2006 migration tests\nX-Thanks: Robin H. Johnson - infra guy, herding this project\nX-Thanks: Nguyen Thai Ngoc Duy - Former Gentoo developer, wrote Git features for the migration\nX-Thanks: Brian Harring - wrote much python to improve cvs2svn\nX-Thanks: Rich Freeman - validation scripts\nX-Thanks: Patrick Lauer - Gentoo dev, running new 2014 work in migration\nX-Thanks: Michał Górny - scripts, QA, nagging\nX-Thanks: All of other Gentoo developers - many ideas and lots of paint on the bikeshed","commitid":"56bd759df1d0c750a065b8c845e93d5dfa6b549d","committime":"2015-08-08T20:49:04","packageid":59046,"repoid":1,"summary":"proj\/gentoo: Initial commit"},{"authoremail":"repo-qa-checks@gentoo.org","authorname":"Repository QA checks","commitid":"a637bd65b7fef8e2be4e7fc6e9097479372e0e2e","committime":"2015-06-19T16:38:33","packageid":59046,"repoid":1,"summary":"2015-06-19 16:35:30 UTC"}],"dependencies":[{"block":false,"categoryid":396,"description":"Virtual for Fortran Compiler","ebuildids":[741446],"firstseen":"2011-04-15T18:23:49.887464","maintainer":"sci@gentoo.org","maintainername":"Gentoo Science Project","name":"fortran","packageid":57236}],"depending":[],"ebuilds":[{"archs":["~amd64","~amd64-linux","~x86","~x86-linux"],"ebuildid":741446,"firstseen":"2022-02-28T18:31:39.467293","license":"CeCILL-2","moddate":"2025-01-28T07:55:44","packageid":59046,"repoid":1,"slot":"0","uses":["examples"],"version":"3.89-r1"}],"masks":[],"package":{"categoryid":416,"description":"Calculate Tirion's model from pdb structures","firstseen":"2012-03-22T15:06:18.781906","maintainer":"sci-chemistry@gentoo.org","maintainername":"Gentoo Chemistry Project","name":"pdbmat","packageid":59046,"summary":"A fortran program in which Tirion's model (also called the Elastic Network Model) is implemented. Within the frame of this model, atoms (particles) less than cutoff (angstroms) away from each others are linked by springs of same strength. Alternatively, a list of interacting atoms can be given to the program. Requirements: a file with the coordinates of the system, in PDB (Protein Data Bank) or \"x y z mass\" format. Output: the hessian (the mass-weighted second derivatives of energy matrix), in the \"i j non-zero-ij-matrix-element\" format. Diagstd, a fortran program with a standard diagonalization routine, can next be used in order to obtain the corresponding normal modes of the system. If the system is large, the RTB approximation can prove usefull (see below)."},"rdependencies":[{"block":false,"categoryid":396,"description":"Virtual for Fortran Compiler","ebuildids":[741446],"firstseen":"2011-04-15T18:23:49.887464","maintainer":"sci@gentoo.org","maintainername":"Gentoo Science Project","name":"fortran","packageid":57236}],"repos":[{"branch":"master","lastcommit":"90a6b0d9731375350dc997cb489e57965e1b5611","name":"gentoo","path":"\/usr\/portage","repoid":1,"upstream":"origin"}],"tracked":false,"urls":["http:\/\/ecole.modelisation.free.fr\/modes.html"],"uses":[{"description":"Install examples, usually source code","isdefault":false,"use":"examples"}]}