Unverified Commit 9a6c4981 authored by Jan Janssen's avatar Jan Janssen Committed by GitHub
Browse files

Merge pull request #37 from pyiron/Removeold

Remove old notebooks 
parents 581eb17a 29fdacf5
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%% Cell type:code id:needed-commitment tags:
``` python
from pyiron_atomistics import Project
import pyiron_contrib
```
%% Cell type:code id:micro-christmas tags:
``` python
!ls
```
%% Output
append.pyprof old_Cu_df1_A1_A2_A3_EV_elast_phon
asdt.pkl old_Cu_df1_A1_A2_A3_EV_elast_phon.pckl.gzip
container_run.pyprof old_Cu_df2_1k
Cu_database old_Cu_df2_1k.pckl.gzip
Cu_df1_A1_A2_A3_EV_elast_phon old_Cu_df3_10k
Cu_df2_1k old_Cu_df3_10k.pckl.gzip
Cu_df3_10k pyiron.log
CuFitMLIP small_105
CuFitMLIP.ipynb StructureImport.ipynb
Cu_training_archive.tar.gz toy
export.csv toy_archive.tar.gz
foo.h5 toy_import
import_database training_archive.tar.gz
ImportDatabase.ipynb training_database
%% Cell type:code id:connected-stations tags:
``` python
fit_pr = Project("Cu_database")
fit_pr.job_table()
```
%% Output
id status chemicalformula job \
1 12407194 finished None df1_A1_A2_A3_EV_elast_phon
2 12407195 finished None df3_10k
0 12407196 finished None df2_1k
subjob projectpath \
1 /df1_A1_A2_A3_EV_elast_phon /cmmc/u/
2 /df3_10k /cmmc/u/
0 /df2_1k /cmmc/u/
project \
1 zora/pyiron/projects/PotentialWorkshop/Cu_database/
2 zora/pyiron/projects/PotentialWorkshop/Cu_database/
0 zora/pyiron/projects/PotentialWorkshop/Cu_database/
timestart timestop totalcputime computer \
1 2021-02-10 17:00:11.537019 None None zora@cmti001#1
2 2021-02-10 17:00:13.301945 None None zora@cmti001#1
0 2021-02-10 17:00:13.822784 None None zora@cmti001#1
hamilton hamversion parentid masterid
1 TrainingContainer 0.4 None None
2 TrainingContainer 0.4 None None
0 TrainingContainer 0.4 None None
%% Cell type:code id:dirty-certificate tags:
``` python
pr = Project("CuFitMLIP")
```
%% Cell type:code id:minute-botswana tags:
``` python
j = pr.create.job.Mlip("fit_100", delete_existing_job=True)
```
%% Cell type:code id:chubby-reform tags:
``` python
#j.input.potential = 'g.mtp'
j.get_suggested_number_of_configuration()
```
%% Output
760
%% Cell type:code id:french-counter tags:
``` python
fit_pr.load('df2_1k').id
```
%% Output
12407196
%% Cell type:code id:enclosed-plaza tags:
``` python
# need to manually specify end point for now
j.add_job_to_fitting(fit_pr.load('df1_A1_A2_A3_EV_elast_phon').id, time_step_start=1, time_step_end=100, time_step_delta=1)
```
%% Cell type:code id:curious-jamaica tags:
``` python
j.server.queue = 'cm'
j.server.cores = 40
j.server.run_time = 2*36000
```
%% Cell type:code id:curious-fetish tags:
``` python
j.run()
```
%% Output
The job fit_100 was saved and received the ID: 12407786
Queue system id: 1750332
%% Cell type:code id:clinical-worthy tags:
``` python
pr.job_table()
```
%% Output
id status chemicalformula job subjob projectpath \
1 12407199 aborted None fit /fit /cmmc/u/
0 12407745 running None fit_1k /fit_1k /cmmc/u/
2 12407786 submitted None fit_100 /fit_100 /cmmc/u/
project \
1 zora/pyiron/projects/PotentialWorkshop/CuFitMLIP/
0 zora/pyiron/projects/PotentialWorkshop/CuFitMLIP/
2 zora/pyiron/projects/PotentialWorkshop/CuFitMLIP/
timestart timestop totalcputime computer \
1 2021-02-10 17:05:11.369415 None None zora@cmti001#40#cm
0 2021-02-10 19:47:22.773424 None None zora@cmti001#40#cm
2 2021-02-10 19:48:40.977553 None None zora@cmti001#40#cm
hamilton hamversion parentid masterid
1 Mlip None None None
0 Mlip 0.0.2_mpi None None
2 Mlip 0.0.2_mpi None None