Commit f6a32ad9 authored by Marius Herbold's avatar Marius Herbold
Browse files

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

parent 132ee35f
%% 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
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