Changes made to render core of Nexus more robust, a couple of bug fixes,
several additions to functionality, and several files relegated to "legacy".
=================
new functionality
=================
-added support for templated input for qmcpack
generation is no longer required
should also work for all supported codes now
also allows driving of generic simulation codes lacking detailed nexus interface
-added basic interfaces to drive CRYSTAL and properties
-added support to convert to CASINO pseudopotential format for semilocal PPs
can convert from GAMESS/CRYSTAL to QMCPACK/CASINO
also convert between QMCPACK and CASINO
-improved handling of gamma point calculations for pwscf
better autodetection of gamma point
explicit user override to forbid "KPOINTS gamma"
-added support for head node/local job submission
useful for lightweight serial tools or scripts in workflows
-added "execute" function to Simulation
will later enable use generation/running of simulations directly within user script
will allow for dynamic workflows, rather than dynamic execution of static workflows
-added enum class to developer.py
-added general formatted read to TextFile class in fileio.py
=========
bug fixes
=========
-dependents of failed simulations now guaranteed not to run following interruption and restart of user script
-run directory creation now guaranteed to occur prior to simulation dependency processing
================
added robustness
================
-restructured global base class (obj) in generic.py
remove dependence on abilities.py classes
streamline and expand base class functions
move to "new-style" Python classes (inherit from object)
-added nexuscore "namespace" and NexusCore base class
better control of core vs. noncore information propagation
less chance of downstream breakage (e.g. for derived Simulation classes)
classes inheriting from NexusCore:
Settings
ProjectManager
Machine
Job
Simulation
SimulationImage
SimulationInput
SimulationAnalyzer
-added separate SimulationImage class for save/load of Simulation state
ensures only central information is saved/loaded
prevents interaction with derived Simulation classes
-improved organization for Settings class
-removed debug log cruft from ProjectManager
-improved definition of SimulationTemplateInput
now uses string.Template rather than custom code
-replaced dynamic type detection functionality from types module with inspect
-simplified UnitConverter class
-made periodic_table process symbols consistently
============
housekeeping
============
-removed unused files
converters.py auxilliary.py
-relegated several superseded/less used files to new legacy directory
abilities.py differences.py qmcpack_pp_validation.py
cascade.py eos_fit.py qmcpack_variations.py
density_analyzer.py generator.py qmc.py
dft.py qmcpack_calculations.py
-consolidated orbital converters for qmcpack into qmcpack_converters.py
replaces convert4qmc.py, pw2qmcpack.py, wfconvert.py
-consolidated numerical functionality into numerics.py
extended_numpy.py is removed along with ill-advised "from numpy import *"
-consolidated files associated with QmcpackAnalyzer
plotter.py qaobject.py spacegrid.py
-renamed project.py as nexus.py, removing vacuous nexus.py
also renamed project_base.py as nexus_base.py
-separated processing of basis sets to basissets.py
-removed outdated BundledQmcpack class
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6616 e5b18d87-469d-4833-9cc0-8cdfa06e9491
Short and long versions. Short tests run in a few seconds. Long intended to be run as "monthlies"
To be fixed: Long tests will currently timeout unless ctest given new timeout, e.g. ctest --timeout 36000
To be fixed: Check samples in scalar files to check for setup/execution/threading issues
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6567 e5b18d87-469d-4833-9cc0-8cdfa06e9491
Jaron Krogel