Changeset 9fd196

Timestamp:

Jan 5, 2012, 12:44:07 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

fbbcde

Parents:

b40080

git-author:

Frederik Heber <heber@…> (01/02/12 16:50:03)

git-committer:

Frederik Heber <heber@…> (01/05/12 12:44:07)

Message:

Added bash_completion file.

• use as . utils/Bash/bash_completion, installed in bin folder.
• moved all python files in utils into subfolder Python therein.
• We scan molecuilder's help output for the present actions and return in COMPREPLY, fully capable of giving option to last action and all available actions in any other case.
• we expand files if no "--" is given.
• TESTFIX: Python/BoxMaker needs to call boxmaker.py from utils/Python.

Files:

• configure.ac (modified) (1 diff)
• tests/Python/BoxMaker/testsuite-python-boxmaker.at (modified) (1 diff)
• utils/Bash/Makefile.am (added)
• utils/Bash/bash_completion (added)
• utils/Makefile.am (modified) (2 diffs)
• utils/Python/HOWTO-boxmaker (moved) (moved from utils/HOWTO-boxmaker )
• utils/Python/Makefile.am (added)
• utils/Python/boxmaker.py.in (moved) (moved from utils/boxmaker.py.in )
• utils/Python/python_wrapper.in (moved) (moved from utils/python_wrapper.in )

configure.ac

@@ -298 +298 @@
 AM_COND_IF([CONDPYTHON],[
         AC_CONFIG_TESTDIR([tests/Python])
-        AC_CONFIG_FILES([utils/boxmaker.py:utils/boxmaker.py.in], [chmod +x utils/boxmaker.py])
-        AC_CONFIG_FILES([utils/python_wrapper:utils/python_wrapper.in], [chmod +x utils/python_wrapper])
+        AC_CONFIG_FILES([utils/Python/boxmaker.py:utils/Python/boxmaker.py.in], [chmod +x utils/Python/boxmaker.py])
+        AC_CONFIG_FILES([utils/Python/python_wrapper:utils/Python/python_wrapper.in], [chmod +x utils/Python/python_wrapper])
         AC_CONFIG_FILES([tests/Python/run], [chmod +x tests/Python/run])
         AC_CONFIG_FILES([tests/Python/atlocal])

tests/Python/BoxMaker/testsuite-python-boxmaker.at

@@ -4 +4 @@
 AT_KEYWORDS([python boxmaker])
 AT_CHECK([cp -f ${abs_top_srcdir}/tests/Python/BoxMaker/pre/argon.* .], 0)
-AT_CHECK([../../run ${abs_top_builddir}/utils/boxmaker.py argon source argon.data density 0.001g/cm^3], 0, [stdout], [ignore])
+AT_CHECK([../../run ${abs_top_builddir}/utils/Python/boxmaker.py argon source argon.data density 0.001g/cm^3], 0, [stdout], [ignore])
 AT_CHECK([diff -I ".*reated by.*" out.xyz ${abs_top_srcdir}/tests/Python/BoxMaker/post/out.xyz], 0, [ignore], [ignore])
 AT_CLEANUP

utils/Makefile.am

@@ +1 @@
+EXTRA_DIST =
 BUILT_SOURCES =
 CLEANFILES =
@@ -4 +5 @@
 pyexec_SCRIPTS =
 
-if CONDPYTHON
-PYTHON_TOOLS = \
-        boxmaker
-endif
-
-${PYTHON_TOOLS}: python_wrapper
-        cp $< $@
-
-if CONDPYTHON
-BUILT_SOURCES += ${PYTHON_TOOLS}
-CLEANFILES += ${PYTHON_TOOLS}
-bin_SCRIPTS += ${PYTHON_TOOLS}
-pyexec_SCRIPTS += boxmaker.py
-endif
+include Bash/Makefile.am
+include Python/Makefile.am