Merge pull request #55 from pyiron/marius-final

Updated final notebook, included RuNNerFit.ipynb to Workflow-RuNNer.i…

day_2/02-runner/RuNNerFit.ipynb

-%% Cell type:code id: tags:
-
-``` python
-from pyiron import Project
-```
-
-%% Cell type:code id: tags:
-
-``` python
-pr = Project("runner_fit")
-```
-
-%% Cell type:code id: tags:
-
-``` python
-pr_fit = Project("../../datasets")
-if len(pr_fit.job_table()) == 0:
-    pr_fit.unpack("Cu_training_archive")
-```
-
-%% Cell type:code id: tags:
-
-``` python
-pr_fit.job_table()
-```
-
-%%%% Output: execute_result
-
-             id    status chemicalformula                         job  \
-    1  13791972  finished            None  df1_A1_A2_A3_EV_elast_phon
-    0  13791973  finished            None                     df3_10k
-    2  13791974  finished            None                      df2_1k
-    
-                            subjob projectpath  \
-    1  /df1_A1_A2_A3_EV_elast_phon    /cmmc/u/
-    0                     /df3_10k    /cmmc/u/
-    2                      /df2_1k    /cmmc/u/
-    
-                                                                                                    project  \
-    1  zora/pyiron/projects/PotentialWorkshop/pyiron_potentialfit/day_2/runner/import_database/Cu_database/
-    0  zora/pyiron/projects/PotentialWorkshop/pyiron_potentialfit/day_2/runner/import_database/Cu_database/
-    2  zora/pyiron/projects/PotentialWorkshop/pyiron_potentialfit/day_2/runner/import_database/Cu_database/
-    
-                       timestart timestop totalcputime        computer  \
-    1 2021-02-08 10:33:52.341472     None         None  zora@cmti001#1
-    0 2021-02-08 10:33:53.993230     None         None  zora@cmti001#1
-    2 2021-02-08 10:33:54.435308     None         None  zora@cmti001#1
-    
-                hamilton hamversion parentid masterid
-    1  TrainingContainer        0.4     None     None
-    0  TrainingContainer        0.4     None     None
-    2  TrainingContainer        0.4     None     None
-
-%% Cell type:code id: tags:
-
-``` python
-import pyiron_contrib
-```
-
-%% Cell type:code id: tags:
-
-``` python
-j = pr.create.job.RunnerFit('fit', delete_existing_job=True)
-```
-
-%% Cell type:code id: tags:
-
-``` python
-j.add_job_to_fitting(pr_fit.load('df1_A1_A2_A3_EV_elast_phon'))
-```
-
-%% Cell type:code id: tags:
-
-``` python
-j.run()
-```
-
-%%%% Output: stream
-
-    The job fit was saved and received the ID: 13791989
-
-%% Cell type:code id: tags:
-
-``` python
-j.lammps_potential
-```
-
-%%%% Output: execute_result
-
-            Name  \
-    0  RuNNer-Cu
-    
-                                                                                                                                                                                                      Filename  \
-    0  [/cmmc/u/zora/pyiron/projects/PotentialWorkshop/pyiron_potentialfit/day_2/runner/runner_fit/fit_hdf5/fit/input.nn, /cmmc/u/zora/pyiron/projects/PotentialWorkshop/pyiron_potentialfit/day_2/runner/r...
-    
-        Model Species  \
-    0  RuNNer    [Cu]
-    
-                                                                                                                                                    Config
-    0  [pair_style nnp dir "./" showew no showewsum 0 resetew no maxew 100 cflength 1.8897261328 cfenergy 0.0367493254 emap "1:Cu"\n, pair_coeff * * 12\n]
-
-%% Cell type:code id: tags:
-
-``` python
-pr.job_table()
-```
-
-%%%% Output: execute_result
-
-             id    status chemicalformula  job subjob projectpath  \
-    0  13791989  finished            None  fit   /fit    /cmmc/u/
-    
-                                                                                   project  \
-    0  zora/pyiron/projects/PotentialWorkshop/pyiron_potentialfit/day_2/runner/runner_fit/
-    
-                       timestart                   timestop  totalcputime  \
-    0 2021-03-04 19:20:48.233697 2021-03-04 19:21:07.665989          19.0
-    
-             computer   hamilton hamversion parentid masterid
-    0  zora@cmti001#1  RunnerFit        0.4     None     None