[SCM] The Molecular Modelling Toolkit packaging branch, master, updated. upstream/2.7.5_beta2-40-g7f338c2
Frédéric-Emmanuel P?==?UTF-8?Q?ICCA
picca at synchrotron-soleil.fr
Mon Sep 26 12:37:55 UTC 2011
The following commit has been merged in the master branch:
commit 7f338c218a8435aea3c358fbe060bf881943dcef
Author: Frédéric-Emmanuel PICCA <picca at synchrotron-soleil.fr>
Date: Mon Sep 26 13:46:23 2011 +0200
better copyright file, add the python-tk dependency, fix the todo list
diff --git a/debian/control b/debian/control
index 0c665ca..ac388e6 100644
--- a/debian/control
+++ b/debian/control
@@ -24,6 +24,7 @@ Depends: ${misc:Depends},
${shlibs:Depends},
${python:Depends},
${sphinxdoc:Depends},
+ python-tk,
python-netcdf (>= 2.6),
python-scientific (>= 2.6)
Provides: ${python:Provides}
diff --git a/debian/copyright b/debian/copyright
index 19cdb8f..2aa91ec 100644
--- a/debian/copyright
+++ b/debian/copyright
@@ -56,6 +56,10 @@ Copyright: © 2000 Peter McCluskey <pcm at rahul.net>
License: other
You may do anything you want with it, provided this notice is kept intact.
+Files: MMTK/ForceFields/Amber/amber_* MMTK/ForceFields/Amber/frcmod.* MMTK/ForceFields/Amber/opls_parm
+Copyright:
+License: public-domain
+
Files: Src/mconf.h Src/ndtr.c Src/polevl.c
Copyright: © 1984, 1987, 1989, 1995 by Stephen L. Moshier
License: other
diff --git a/debian/todo b/debian/todo
index f42d816..43cc29a 100644
--- a/debian/todo
+++ b/debian/todo
@@ -1,7 +1,3 @@
-debian/control:
- - list of python modules dependencies (Pyro, TKinter, lapack_lite, lapack_dge, cElementTree, symeig, itertools, etc...) ?
- can you give me the right list of modules. it seems that a few of them are sort of optional.
-
debian/copyright
dpmta licences the upstream of this module was contacted for
this. work in progress.
@@ -9,11 +5,6 @@ debian/copyright
Took from the Acknowledgements
.
What is the .pdb files licences ?
- .
- Atomes / Groups / Molecules licences ?
- .
- amber_parm91 amber_parm94 amber_parm94.heme amber_parm99 frcmod.ff99SB frcmod.ff99SP __init__.py opls_parm
- licences ?
upstream
- serait-il possible de se passer de MMTK/ForceFields/force_fields Ce
@@ -21,57 +12,3 @@ upstream
documentation. il faudrait en faire un fichier .py ou carremenr
mettre les informations qu'il contient dans
MMTK/forcefields/__init__.py
-
- Ici je te mets les warnings lors de la compilations (ce n'est pas obligatoire mais bon c'est toujours mieux
- de supprimer les warning qui pourrais cacher de vrais problémes.
- - Src/MMTK_DCD.c: In function 'writeOpenDCD':
- Src/MMTK_DCD.c:211:10: warning: variable 'dcdErrcode' set but not used [-Wunused-but-set-variable]
- visiblement il n'y a pas le traîtement d'erreur d'implementé dans cette methode.
-
- - Src/MMTK_deformation.c: In function 'initMMTK_deformation':
- Src/MMTK_deformation.c:696:13: warning: variable 'm' set but not used [-Wunused-but-set-variable]
- Src/MMTK_deformation.c: In function 'calpha_evaluator':
- Src/MMTK_deformation.c:591:18: warning: 'deriv2' may be used uninitialized in this function [-Wuninitialized]
- Src/MMTK_deformation.c: In function 'reduce_deformation_py':
- Src/MMTK_deformation.c:275:5: warning: 'max_k' may be used uninitialized in this function [-Wuninitialized]
- Src/MMTK_deformation.c:250:26: note: 'max_k' was declared here
-
- - Src/MMTK_dynamics.c: In function 'enforceConstraints':
- Src/MMTK_dynamics.c:1402:7: warning: variable 'atoms' set but not used [-Wunused-but-set-variable]
- Src/MMTK_dynamics.c: In function 'projectVelocities':
- Src/MMTK_dynamics.c:1466:23: warning: variable 'const_blocks' set but not used [-Wunused-but-set-variable]
- Src/MMTK_dynamics.c:1465:16: warning: variable 'n_const_blocks' set but not used [-Wunused-but-set-variable]
- Src/MMTK_dynamics.c: At top level:
- /usr/include/python2.7/Scientific/netcdfmodule.h:262:15: warning: 'PyNetCDF_API' defined but not used [-Wunused-variable]
- Src/MMTK_dynamics.c: In function 'integrateVV':
- Src/MMTK_dynamics.c:991:7: warning: 'pdata' may be used uninitialized in this function [-Wuninitialized]
- Src/MMTK_dynamics.c:413:12: warning: 'const_vect' may be used uninitialized in this function [-Wuninitialized]
- Src/MMTK_dynamics.c:694:34: warning: 'b_tau' may be used uninitialized in this function [-Wuninitialized]
- Src/MMTK_dynamics.c:641:16: warning: 't_temp' may be used uninitialized in this function [-Wuninitialized]
-
- - gcc: Src/MMTK_minimization.c
- Src/MMTK_minimization.c: In function 'initMMTK_minimization':
- Src/MMTK_minimization.c:562:13: warning: variable 'm' set but not used [-Wunused-but-set-variable]
- Src/MMTK_minimization.c: At top level:
- /usr/include/python2.7/Scientific/netcdfmodule.h:262:15: warning: 'PyNetCDF_API' defined but not used [-Wunused-variable]
- Src/MMTK_minimization.c: In function 'conjugateGradient':
- Src/MMTK_minimization.c:539:28: warning: 'i' may be used uninitialized in this function [-Wuninitialized]
- Src/MMTK_minimization.c: In function 'steepestDescent':
- Src/MMTK_minimization.c:241:8: warning: 'min_norm' may be used uninitialized in this function [-Wuninitialized]
- Src/MMTK_minimization.c:240:19: warning: 'min_energy' may be used uninitialized in this function [-Wuninitialized]
-
- - Src/MMTK_surface.c: In function 'nbor_data_1_atom':
- Src/MMTK_surface.c:130:14: warning: variable 'n_atoms' set but not used [-Wunused-but-set-variable]
- Src/MMTK_surface.c: In function 'FindNeighbors':
- Src/MMTK_surface.c:408:7: warning: variable 'num_nbors' set but not used [-Wunused-but-set-variable]
- Src/MMTK_surface.c: In function 'initMMTK_surface':
- Src/MMTK_surface.c:660:13: warning: variable 'm' set but not used [-Wunused-but-set-variable]
- Src/MMTK_surface.c: At top level:
- /usr/lib/pymodules/python2.7/numpy/core/include/numpy/__multiarray_api.h:1187:1: warning: '_import_array' defined but not used [-Wunused-function]
-
- - gcc: Src/MMTK_universe.c
- Src/MMTK_universe.c:20:1: warning: "/*" within comment [-Wcomment]
- Src/MMTK_universe.c: In function 'PyUniverseSpec_StateLock':
- Src/MMTK_universe.c:525:7: warning: variable 'id' set but not used [-Wunused-but-set-variable]
- Src/MMTK_universe.c: In function 'configuration_change_lock_py':
- Src/MMTK_universe.c:710:3: warning: 'success' may be used uninitialized in this function [-Wuninitialized]
\ No newline at end of file
--
The Molecular Modelling Toolkit packaging
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