Generalise tasks #1
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added 30 commits
August 10, 2018 20:14
…ew execute function); Nearly complete; Not tested!"
…e-tasks, dftbutils-tasks and user-defined-task
…deprecation; tested OK
…, and user-tasks; Untested
…of Bugsgit status!
…ly to be discarded in future
…n evaluate due to DataBase being exchanged at call time; This shall enable skpar to run again
…andindex returned default to true
…y to enable legacy handling of model DB; most tests pass and test_optimise.yaml works!
added 25 commits
August 23, 2018 19:28
…e, and is passed to Objective.get() so that evaluation can now really be performed in parallel for several iterations at a time; all tests pass and skpar_*yaml run OK
…nd GetTasks as these are non-existent anymore
…ct; Tasks and tests that need database are now using only get() and update() and can operate with a python dict as opposed to an instance of the Database class. The Database class will likely evaporate together with the Query, when Objectives are re-worked
…f electronic structure; plot_bs still fails somehow
…o be saved; Assertion to catch user-input mistakes leading to lack of data to plot
…ename; reworked a bit how plot title and filename are established
…ed to evol.py and plotting improved; Added __repr__() to core.database.Query; Repulsive Fit example fixed for current task interface and added plot task
…example is executable
…plicit task selection; unit-tested:OK; affected input files have not been updated however
…upplied; removed spurious file test.py from skpar/core
… tasks from user modules
…ch is mandatory in order to help debugging yaml issues
…bugs in dftbutils.utils – spuriously messed up function declaration and workdir assignment for execute()
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Re-implemented tasks:
Major files affected:
usertasks.py (new), tasks.py, evaluate.py, taskdict.py
Minor changes:
input.py, skpar.py, optimise.py
Other minor changes - to adapt call signatures:
dftbutils.queryDFTB.py, dftbutils.taskdict.py (new)