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  • Committer: Bazaar Package Importer
  • Author(s): Daniel Leidert (dale)
  • Date: 2009-04-06 17:12:18 UTC
  • mfrom: (3.1.3 squeeze)
  • Revision ID: james.westby@ubuntu.com-20090406171218-uizoe126jrq09ytt
Tags: 0.90-1
http://bugs.debian.org/492994
https://launchpad.net/bugs/111353
* New upstream release 0.90.
* Acknowledge NMU (closes: #492994). Thanks to Neil Williams.

* makefile.debian: Upstream doesn't provide a Makefile to edit - so created
  our own.
* debian/compat: Added and set to be 5.
* debian/control: Added Homepage, Vcs* and DM-Upload-Allowed fields.
  (Maintainer): Set to the debichem team with approval by Noèl.
  (Uploaders): Added myself.
  (Build-Depends): Increased debhelper version to 5. Removed glutg3-dev.
  Added dpatch.
  (Standards-Version): Bumped to 3.8.1.
  (Description): Removed homepage. Fixed a typo.
* debian/copyright: Updated, completed and adjusted.
* debian/dirs: Dropped useless file.
* debian/docs: Renamed to debian/gdis.docs.
* debian/menu: Renamed to debian/gdis.menu.
  (section): Fixed accordingly to policy.
* debian/gdis.1: Just some formatting changes.
* debian/gdis.desktop: Added file (with small fixes) provided by Phill Bull
  (LP: #111353).
* debian/gdis.install: Added.
* debian/rules: Cleaned. Installation is now done by dh_install. Make sure,
  the CVS directory is not copied. Added dh_desktop call.
* debian/source.lintian-overrides: makefile.debian is created for Debian but
  lives outside debian/.
* debian/watch: Added.
* debian/README.build: Dropped.
* debian/README.source: Added to be compliant to the policy v3.8.
* debian/patches/Debian_make.dpatch: Added.
  - gdis.h (ELEM_FILE): Moved fix for gdis.elemts path (#399132) to this
    patch.
* debian/patches/00list: Added.

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Lines of Context:
file_gms.c
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extern struct elem_pak elements[];
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/* structures for gamess */
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extern struct basis_pak basis_sets[];
 
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struct basis_pak basis_sets[] = {
 
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{"User Defined", GMS_USER, 0},
 
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{"MNDO", GMS_MNDO, 0},
 
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{"AM1", GMS_AM1, 0},
 
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{"PM3", GMS_PM3, 0},
 
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{"MINI", GMS_MINI, 0},
 
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{"MIDI", GMS_MIDI, 0},
 
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{"STO-2G", GMS_STO, 2},
 
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{"STO-3G", GMS_STO, 3},
 
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{"STO-4G", GMS_STO, 4},
 
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{"STO-5G", GMS_STO, 5},
 
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{"STO-6G", GMS_STO, 6},
 
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{"3-21G", GMS_N21, 3},
 
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{"6-21G", GMS_N21, 6},
 
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{"4-31G", GMS_N31, 4},
 
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{"5-31G", GMS_N31, 5},
 
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{"6-31G", GMS_N31, 6},
 
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{"6-311G", GMS_N311, 6},
 
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{"DZV", GMS_DZV, 0},
 
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{"DH", GMS_DH, 0},
 
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{"TZV", GMS_TZV, 0},
 
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{"MC", GMS_MC, 0},
 
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{NULL, 0, 0}
 
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};
 
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/***********************************/
 
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/* GAMESS structure initialization */
 
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/***********************************/
 
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void gamess_init(gpointer data)
 
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{
 
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struct gamess_pak *gamess = data;
 
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gamess->units = GMS_ANGS;
 
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gamess->exe_type = GMS_RUN;
 
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gamess->run_type = GMS_ENERGY;
 
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gamess->scf_type = GMS_RHF;
 
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gamess->basis = GMS_MNDO;
 
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gamess->dft = FALSE;
 
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gamess->dft_functional = 0;
 
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gamess->ngauss = 0;
 
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gamess->opt_type = GMS_QA;
 
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gamess->total_charge = 0;
 
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gamess->multiplicity = 1;
 
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gamess->time_limit = 600;
 
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gamess->mwords = 1;
 
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gamess->num_p = 0;
 
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gamess->num_d = 0;
 
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gamess->num_f = 0;
 
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gamess->have_heavy_diffuse = FALSE;
 
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gamess->have_hydrogen_diffuse = FALSE;
 
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gamess->converged = FALSE;
 
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gamess->wide_output = FALSE;
 
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gamess->nstep = 20;
 
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gamess->maxit = 30;
 
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gamess->title = g_strdup("none");
 
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gamess->temp_file = g_strdup("none");
 
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gamess->out_file = g_strdup("none");
 
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gamess->energy = gamess->max_grad = gamess->rms_grad = 0.0;
 
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gamess->have_energy = gamess->have_max_grad = gamess->have_rms_grad = FALSE;
 
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}
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/****************/
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/* file writing */
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strcpy(model->filename, filename);
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g_free(model->basename);
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model->basename = strdup_basename(filename);
 
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model->basename = parse_strip(filename);
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model_prep(model);
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return(0);
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}
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  /* set frame if don't want last? */
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  strcpy(model->filename, filename);
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  g_free(model->basename);
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  model->basename = strdup_basename(filename);
 
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  model->basename = parse_strip(filename);
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  model->num_frames = model->cur_frame = frame;
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  model->cur_frame--;