Commit 3d9492c0 authored by Jan Janssen's avatar Jan Janssen
Browse files

Merge remote-tracking branch 'origin/master' into update-runner

parents 811de8b4 0193f3d2
This diff is collapsed.
This diff is collapsed.
,id,status,chemicalformula,job,subjob,project,timestart,timestop,totalcputime,computer,hamilton,hamversion,parentid,masterid
0,0,finished,,df1_A1_A2_A3_EV_elast_phon,/df1_A1_A2_A3_EV_elast_phon,Cu_training_archive/Cu_database,2021-02-08 10:33:52.341472,,,zora@cmti001#1,TrainingContainer,0.4,,
1,1,finished,,df3_10k,/df3_10k,Cu_training_archive/Cu_database,2021-02-08 10:33:53.993230,,,zora@cmti001#1,TrainingContainer,0.4,,
2,2,finished,,df2_1k,/df2_1k,Cu_training_archive/Cu_database,2021-02-08 10:33:54.435308,,,zora@cmti001#1,TrainingContainer,0.4,,
2,0,finished,,df1_A1_A2_A3_EV_elast_phon,/df1_A1_A2_A3_EV_elast_phon,Cu_training_archive/Cu_database,2021-02-18 19:49:53.061360,,,zora@cmti001#1,TrainingContainer,0.4,,
0,1,finished,,df3_10k,/df3_10k,Cu_training_archive/Cu_database,2021-02-18 19:49:55.496691,,,zora@cmti001#1,TrainingContainer,0.4,,
3,2,finished,,df2_1k,/df2_1k,Cu_training_archive/Cu_database,2021-02-18 19:49:56.101883,,,zora@cmti001#1,TrainingContainer,0.4,,
1,3,finished,,df4_2_5eV_25A3_8K,/df4_2_5eV_25A3_8K,Cu_training_archive/Cu_database,2021-02-18 19:49:57.547918,,,zora@cmti001#1,TrainingContainer,0.4,,
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......@@ -37,7 +37,7 @@
"metadata": {},
"outputs": [],
"source": [
"j.potential = Project('../day_2/runner/runner_fit').load('fit').lammps_potential"
"j.potential = Project('../day_2/02-runner/runner_fit').load('fit').lammps_potential"
]
},
{
......
%% Cell type:code id:suffering-touch tags:
``` python
from pyiron import Project
```
%% Cell type:code id:geological-bankruptcy tags:
``` python
pr = Project('md_run')
```
%% Cell type:code id:prompt-evaluation tags:
``` python
j = pr.create.job.Lammps("md", delete_existing_job=True)
```
%% Cell type:code id:governing-consortium tags:
``` python
j.potential = Project('../day_2/runner/runner_fit').load('fit').lammps_potential
j.potential = Project('../day_2/02-runner/runner_fit').load('fit').lammps_potential
```
%% Cell type:code id:authentic-moscow tags:
``` python
j.structure = pr.create.structure.ase_bulk('Cu', cubic=True).repeat(3)
```
%% Cell type:code id:tamil-witch tags:
``` python
j.structure.plot3d()
```
%%%% Output: display_data
%%%% Output: display_data
%% Cell type:code id:fatty-asbestos tags:
``` python
j.calc_md(n_ionic_steps=1000, temperature=500)
```
%% Cell type:code id:under-shirt tags:
``` python
%%time
j.run()
```
%%%% Output: stream
The job md was saved and received the ID: 13792062
CPU times: user 370 ms, sys: 58 ms, total: 428 ms
Wall time: 53 s
%% Cell type:code id:liked-thomson tags:
``` python
j.animate_structure()
```
%%%% Output: display_data
......
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