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day_3/ex_xx_validation.ipynb
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{
"cells": [
{
"cell_type": "markdown",
"id": "powerful-hazard",
"metadata": {},
"source": [
"# [**Workflows for atomistic simulations**](http://potentials.rub.de/) "
]
},
{
"cell_type": "markdown",
"id": "royal-latter",
"metadata": {},
"source": [
"## **Day 3 - Validation of various potentials**\n",
"\n",
"\n",
"### **Exercise 1: Validation of generated potentials using pyiron based workflows**\n",
"\n",
"Before the excercise, you should:\n",
"\n",
"* Have run the notebooks from day 1 and day2\n",
"* Familiarized yourself with working with pyiron and the \n",
"\n",
"The aim of this exercise is to make you familiar with:\n",
"\n",
"* A general overview of what pyiron can do\n",
"* How to set up atomic structures and run atomistic simulation codes through pyiron"
]
},
{
"cell_type": "code",
"execution_count": 1,
"id": "decreased-jumping",
"id": "passive-europe",
"metadata": {},
"outputs": [],
"source": [
......@@ -16,7 +45,7 @@
{
"cell_type": "code",
"execution_count": 2,
"id": "monetary-county",
"id": "false-christopher",
"metadata": {},
"outputs": [],
"source": [
......@@ -26,7 +55,7 @@
{
"cell_type": "code",
"execution_count": 3,
"id": "based-croatia",
"id": "formed-plasma",
"metadata": {},
"outputs": [],
"source": [
......@@ -37,7 +66,7 @@
{
"cell_type": "code",
"execution_count": 4,
"id": "deluxe-fight",
"id": "pleasant-restriction",
"metadata": {},
"outputs": [],
"source": [
......@@ -48,7 +77,7 @@
{
"cell_type": "code",
"execution_count": 5,
"id": "atmospheric-harbor",
"id": "whole-cement",
"metadata": {},
"outputs": [],
"source": [
......@@ -58,7 +87,7 @@
{
"cell_type": "code",
"execution_count": 6,
"id": "seasonal-truck",
"id": "early-industry",
"metadata": {},
"outputs": [],
"source": [
......@@ -69,7 +98,7 @@
{
"cell_type": "code",
"execution_count": 7,
"id": "elect-optics",
"id": "amino-lyric",
"metadata": {},
"outputs": [
{
......@@ -221,7 +250,7 @@
{
"cell_type": "code",
"execution_count": 8,
"id": "alpha-plant",
"id": "modified-slope",
"metadata": {},
"outputs": [
{
......@@ -242,7 +271,7 @@
{
"cell_type": "code",
"execution_count": 9,
"id": "prescribed-bacteria",
"id": "requested-clock",
"metadata": {},
"outputs": [],
"source": [
......@@ -271,7 +300,7 @@
{
"cell_type": "code",
"execution_count": 10,
"id": "respiratory-killing",
"id": "owned-cooperation",
"metadata": {},
"outputs": [
{
......@@ -404,7 +433,7 @@
{
"cell_type": "code",
"execution_count": 11,
"id": "prepared-antenna",
"id": "meaningful-event",
"metadata": {},
"outputs": [
{
......@@ -475,7 +504,7 @@
{
"cell_type": "code",
"execution_count": 12,
"id": "humanitarian-insured",
"id": "rapid-morris",
"metadata": {},
"outputs": [
{
......@@ -498,7 +527,7 @@
{
"cell_type": "code",
"execution_count": 13,
"id": "typical-executive",
"id": "suspected-blink",
"metadata": {},
"outputs": [
{
......@@ -527,7 +556,7 @@
{
"cell_type": "code",
"execution_count": 14,
"id": "informational-brunei",
"id": "republican-covering",
"metadata": {},
"outputs": [],
"source": [
......@@ -541,7 +570,7 @@
{
"cell_type": "code",
"execution_count": 15,
"id": "contrary-lightning",
"id": "furnished-david",
"metadata": {},
"outputs": [
{
......@@ -654,7 +683,7 @@
{
"cell_type": "code",
"execution_count": 16,
"id": "rural-claim",
"id": "marked-hunger",
"metadata": {},
"outputs": [
{
......@@ -820,7 +849,7 @@
{
"cell_type": "code",
"execution_count": 17,
"id": "systematic-decimal",
"id": "superb-bermuda",
"metadata": {},
"outputs": [
{
......@@ -913,7 +942,7 @@
{
"cell_type": "code",
"execution_count": 18,
"id": "floppy-holly",
"id": "amazing-hopkins",
"metadata": {},
"outputs": [
{
......@@ -955,7 +984,7 @@
{
"cell_type": "code",
"execution_count": 19,
"id": "functional-injury",
"id": "empty-exception",
"metadata": {},
"outputs": [
{
......@@ -976,7 +1005,7 @@
{
"cell_type": "code",
"execution_count": 20,
"id": "broke-armenia",
"id": "artistic-profit",
"metadata": {},
"outputs": [
{
......@@ -1013,7 +1042,7 @@
{
"cell_type": "code",
"execution_count": 21,
"id": "available-valley",
"id": "lasting-editing",
"metadata": {},
"outputs": [
{
......@@ -1034,7 +1063,7 @@
{
"cell_type": "code",
"execution_count": 22,
"id": "grateful-composite",
"id": "confidential-index",
"metadata": {},
"outputs": [
{
......@@ -1084,7 +1113,7 @@
{
"cell_type": "code",
"execution_count": 23,
"id": "swedish-seven",
"id": "advisory-revelation",
"metadata": {},
"outputs": [],
"source": [
......@@ -1107,7 +1136,7 @@
{
"cell_type": "code",
"execution_count": 24,
"id": "listed-basis",
"id": "seventh-disabled",
"metadata": {},
"outputs": [
{
......@@ -1128,7 +1157,7 @@
{
"cell_type": "code",
"execution_count": 25,
"id": "accredited-progressive",
"id": "technological-satin",
"metadata": {},
"outputs": [
{
......@@ -1323,7 +1352,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "covered-watson",
"id": "green-establishment",
"metadata": {},
"outputs": [],
"source": []
......@@ -1331,7 +1360,7 @@
{
"cell_type": "code",
"execution_count": 26,
"id": "nervous-bishop",
"id": "homeless-throw",
"metadata": {},
"outputs": [
{
......@@ -1557,7 +1586,7 @@
{
"cell_type": "code",
"execution_count": 27,
"id": "special-halloween",
"id": "noted-offer",
"metadata": {},
"outputs": [],
"source": [
......@@ -1567,7 +1596,7 @@
{
"cell_type": "code",
"execution_count": 28,
"id": "inner-regular",
"id": "undefined-communist",
"metadata": {},
"outputs": [],
"source": [
......@@ -1577,7 +1606,7 @@
{
"cell_type": "code",
"execution_count": 29,
"id": "confidential-aging",
"id": "opening-deputy",
"metadata": {},
"outputs": [
{
......@@ -1832,7 +1861,7 @@
},
{
"cell_type": "markdown",
"id": "electric-marriage",
"id": "declared-animation",
"metadata": {},
"source": [
"## Finite temperature thermodynamics (Harmonic approximation)"
......@@ -1841,7 +1870,7 @@
{
"cell_type": "code",
"execution_count": 30,
"id": "green-organization",
"id": "rubber-superior",
"metadata": {},
"outputs": [
{
......@@ -1876,7 +1905,7 @@
{
"cell_type": "code",
"execution_count": 31,
"id": "muslim-letter",
"id": "iraqi-retention",
"metadata": {},
"outputs": [
{
......@@ -1897,7 +1926,7 @@
{
"cell_type": "code",
"execution_count": 35,
"id": "approximate-medicare",
"id": "failing-provider",
"metadata": {},
"outputs": [
{
......@@ -1947,14 +1976,14 @@
{
"cell_type": "code",
"execution_count": null,
"id": "biological-mongolia",
"id": "destroyed-keyboard",
"metadata": {},
"outputs": [],
"source": []
},
{
"cell_type": "markdown",
"id": "colonial-services",
"id": "virtual-publication",
"metadata": {},
"source": [
"## **Validating against datasets**"
......@@ -1963,7 +1992,7 @@
{
"cell_type": "code",
"execution_count": 36,
"id": "rubber-stuart",
"id": "manual-draft",
"metadata": {},
"outputs": [],
"source": [
......@@ -1975,7 +2004,7 @@
{
"cell_type": "code",
"execution_count": 37,
"id": "similar-beijing",
"id": "fuzzy-monte",
"metadata": {},
"outputs": [],
"source": [
......@@ -1985,7 +2014,7 @@
{
"cell_type": "code",
"execution_count": 38,
"id": "intimate-introduction",
"id": "global-producer",
"metadata": {},
"outputs": [],
"source": [
......@@ -1995,7 +2024,7 @@
{
"cell_type": "code",
"execution_count": 39,
"id": "independent-electric",
"id": "entertaining-particle",
"metadata": {},
"outputs": [
{
......@@ -2201,7 +2230,7 @@
{
"cell_type": "code",
"execution_count": 40,
"id": "opponent-assembly",
"id": "organized-wilson",
"metadata": {},
"outputs": [],
"source": [
......@@ -2211,7 +2240,7 @@
{
"cell_type": "code",
"execution_count": 41,
"id": "handmade-track",
"id": "partial-drama",
"metadata": {},
"outputs": [],
"source": [
......@@ -2226,7 +2255,7 @@
{
"cell_type": "code",
"execution_count": 42,
"id": "general-soundtrack",
"id": "matched-arrow",
"metadata": {},
"outputs": [
{
......@@ -2309,7 +2338,7 @@
{
"cell_type": "code",
"execution_count": 43,
"id": "private-ethernet",
"id": "therapeutic-physics",
"metadata": {},
"outputs": [
{
......@@ -2373,7 +2402,23 @@
{
"cell_type": "code",
"execution_count": null,
"id": "involved-request",
"id": "fitted-configuration",
"metadata": {},
"outputs": [],
"source": []
},
{
"cell_type": "code",
"execution_count": null,
"id": "seven-twist",
"metadata": {},
"outputs": [],
"source": []
},
{
"cell_type": "code",
"execution_count": null,
"id": "essential-guinea",
"metadata": {},
"outputs": [],
"source": []
......@@ -2381,7 +2426,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "animal-reply",
"id": "dated-favor",
"metadata": {},
"outputs": [],
"source": []
......@@ -2389,7 +2434,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "integrated-complex",
"id": "expired-tuesday",
"metadata": {},
"outputs": [],
"source": []
......@@ -2411,7 +2456,7 @@
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.8.5"
"version": "3.8.8"
}
},
"nbformat": 4,
......
%% Cell type:code id:decreased-jumping tags:
%% Cell type:markdown id:powerful-hazard tags:
# [**Workflows for atomistic simulations**](http://potentials.rub.de/)
%% Cell type:markdown id:royal-latter tags:
## **Day 3 - Validation of various potentials**
### **Exercise 1: Validation of generated potentials using pyiron based workflows**
Before the excercise, you should:
* Have run the notebooks from day 1 and day2
* Familiarized yourself with working with pyiron and the
The aim of this exercise is to make you familiar with:
* A general overview of what pyiron can do
* How to set up atomic structures and run atomistic simulation codes through pyiron
%% Cell type:code id:passive-europe tags:
``` python
import numpy as np
%matplotlib inline
import matplotlib.pylab as plt
import pandas as pd
```
%% Cell type:code id:monetary-county tags:
%% Cell type:code id:false-christopher tags:
``` python
from pyiron import Project
```
%% Cell type:code id:based-croatia tags:
%% Cell type:code id:formed-plasma tags:
``` python
pr = Project("validation")
#pr.remove_jobs(recursive=True)
```
%% Cell type:code id:deluxe-fight tags:
%% Cell type:code id:pleasant-restriction tags:
``` python
# The list of potentials to iterate over
potential_list = ['2012--Mendelev-M-I--Cu--LAMMPS--ipr1', '2004--Zhou-X-W--Cu-Ag-Au--LAMMPS--ipr2', '1985--Foiles-S-M--Ni-Cu--LAMMPS--ipr1']
```
%% Cell type:code id:atmospheric-harbor tags:
%% Cell type:code id:whole-cement tags:
``` python
# Do Murnaghan, ElasticMatrix job, vac formation energy, binding energy, surface energies, comparison with dataset forces, energies
```
%% Cell type:code id:seasonal-truck tags:
%% Cell type:code id:early-industry tags:
``` python
def clean_project_name(name):
return name.replace("-", "_")
```
%% Cell type:code id:elect-optics tags:
%% Cell type:code id:amino-lyric tags:
``` python
%%time
for pot in potential_list:
group_name = clean_project_name(pot)
pr_pot = pr.create_group(pot)
job_ref = pr_pot.create_job(pr_pot.job_type.Lammps, "ref_job")
job_ref.structure = pr_pot.create_ase_bulk("Cu")
job_ref.potential = pot
job_ref.calc_minimize()
murn_job = job_ref.create_job(pr_pot.job_type.Murnaghan, "murn_job")
murn_job.run()
murn_job.plot()
```
%%%% Output: stream
The job murn_job was saved and received the ID: 3880
The job strain_0_9 was saved and received the ID: 3881
The job strain_0_92 was saved and received the ID: 3882
The job strain_0_94 was saved and received the ID: 3883
The job strain_0_96 was saved and received the ID: 3884
The job strain_0_98 was saved and received the ID: 3885
The job strain_1_0 was saved and received the ID: 3886
The job strain_1_02 was saved and received the ID: 3887
The job strain_1_04 was saved and received the ID: 3888
The job strain_1_06 was saved and received the ID: 3889
The job strain_1_08 was saved and received the ID: 3890
The job strain_1_1 was saved and received the ID: 3891
job_id: 3881 finished
job_id: 3882 finished
job_id: 3883 finished
job_id: 3884 finished
job_id: 3885 finished
job_id: 3886 finished
job_id: 3887 finished
job_id: 3888 finished
job_id: 3889 finished
job_id: 3890 finished
job_id: 3891 finished
%%%% Output: display_data
%%%% Output: stream
The job murn_job was saved and received the ID: 3892
The job strain_0_9 was saved and received the ID: 3893
The job strain_0_92 was saved and received the ID: 3894
The job strain_0_94 was saved and received the ID: 3895
The job strain_0_96 was saved and received the ID: 3896
The job strain_0_98 was saved and received the ID: 3897
The job strain_1_0 was saved and received the ID: 3898
The job strain_1_02 was saved and received the ID: 3899
The job strain_1_04 was saved and received the ID: 3900
The job strain_1_06 was saved and received the ID: 3901
The job strain_1_08 was saved and received the ID: 3902
The job strain_1_1 was saved and received the ID: 3903
job_id: 3893 finished
job_id: 3894 finished
job_id: 3895 finished
job_id: 3896 finished
job_id: 3897 finished
job_id: 3898 finished
job_id: 3899 finished
job_id: 3900 finished
job_id: 3901 finished
job_id: 3902 finished
job_id: 3903 finished
%%%% Output: display_data
%%%% Output: stream
The job murn_job was saved and received the ID: 3904
The job strain_0_9 was saved and received the ID: 3905
The job strain_0_92 was saved and received the ID: 3906
The job strain_0_94 was saved and received the ID: 3907
The job strain_0_96 was saved and received the ID: 3908
The job strain_0_98 was saved and received the ID: 3909
The job strain_1_0 was saved and received the ID: 3910
The job strain_1_02 was saved and received the ID: 3911
The job strain_1_04 was saved and received the ID: 3912
The job strain_1_06 was saved and received the ID: 3913
The job strain_1_08 was saved and received the ID: 3914
The job strain_1_1 was saved and received the ID: 3915
job_id: 3905 finished
job_id: 3906 finished
job_id: 3907 finished
job_id: 3908 finished
job_id: 3909 finished
job_id: 3910 finished
job_id: 3911 finished
job_id: 3912 finished
job_id: 3913 finished
job_id: 3914 finished
job_id: 3915 finished
%%%% Output: display_data
%%%% Output: stream
CPU times: user 1min 23s, sys: 54 s, total: 2min 17s
Wall time: 2min 30s
%% Cell type:code id:alpha-plant tags:
%% Cell type:code id:modified-slope tags:
``` python
murn_job["output/equilibrium_energy"]
```
%%%% Output: execute_result
-3.540132976728019
%% Cell type:code id:prescribed-bacteria tags:
%% Cell type:code id:requested-clock tags:
``` python
def get_only_murn(job_table):
return job_table.hamilton == "Murnaghan"
def get_eq_vol(job_path):
return job_path["output/equilibrium_volume"]
def get_eq_lp(job_path):
return np.linalg.norm(job_path["output/structure/cell/cell"][0]) * np.sqrt(2)
def get_eq_bm(job_path):
return job_path["output/equilibrium_bulk_modulus"]
def get_potential(job_path):
return job_path["ref_job/input/potential/Name"]
def get_eq_energy(job_path):
return job_path["output/equilibrium_energy"]
def get_n_atoms(job_path):
return len(job_path["output/structure/positions"])
```
%% Cell type:code id:respiratory-killing tags:
%% Cell type:code id:owned-cooperation tags:
``` python
%%time
table = pr.create_table("table_murn", delete_existing_job=True)
table.db_filter_function = get_only_murn
table.add["potential"] = get_potential
table.add["a"] = get_eq_lp
table.add["eq_vol"] = get_eq_vol
table.add["eq_bm"] = get_eq_bm
table.add["eq_energy"] = get_eq_energy
table.add["n_atoms"] = get_n_atoms
table.run()
data_murn = table.get_dataframe()
data_murn
```
%%%% Output: stream
100%|██████████| 3/3 [00:00<00:00, 405.55it/s]
0%| | 0/3 [00:00<?, ?it/s]
%%%% Output: stream
The job table_murn was saved and received the ID: 3916
%%%% Output: stream
100%|██████████| 3/3 [00:00<00:00, 13.59it/s]
%%%% Output: stream
CPU times: user 359 ms, sys: 266 ms, total: 625 ms
Wall time: 673 ms
%%%% Output: execute_result
job_id potential a eq_vol \
0 3880 Cu_Mendelev_eam 3.637410 12.031420
1 3892 2004--Zhou-X-W--Cu-Ag-Au--LAMMPS--ipr2 3.614942 11.809844
2 3904 1985--Foiles-S-M--Ni-Cu--LAMMPS--ipr1 3.614840 11.808844
eq_bm eq_energy n_atoms
0 151.879230 -3.422980 1
1 135.774799 -3.539942 1
2 141.746540 -3.540133 1
%% Cell type:code id:prepared-antenna tags:
%% Cell type:code id:meaningful-event tags:
``` python
%%time
for pot in data_murn.potential.to_list():
group_name = clean_project_name(pot)
pr_pot = pr.create_group(pot)
job_id = int(data_murn[data_murn.potential==pot].job_id)
job_ref = pr_pot.create_job(pr_pot.job_type.Lammps, "ref_job")
job_ref.structure = pr_pot.inspect(job_id)["output/structure"].to_object()
job_ref.potential = pot
job_ref.calc_minimize()
elastic_job = job_ref.create_job(pr_pot.job_type.ElasticMatrixJob, "elastic_job")
elastic_job.run()
```
%%%% Output: stream
The job elastic_job was saved and received the ID: 3917
The job s_e_0 was saved and received the ID: 3918
The job s_01_e_m0_00500 was saved and received the ID: 3919
The job s_01_e_m0_00250 was saved and received the ID: 3920
The job s_01_e_0_00250 was saved and received the ID: 3921
The job s_01_e_0_00500 was saved and received the ID: 3922
The job s_08_e_m0_00500 was saved and received the ID: 3923
The job s_08_e_m0_00250 was saved and received the ID: 3924
The job s_08_e_0_00250 was saved and received the ID: 3925
The job s_08_e_0_00500 was saved and received the ID: 3926
The job s_23_e_m0_00500 was saved and received the ID: 3927
The job s_23_e_m0_00250 was saved and received the ID: 3928
The job s_23_e_0_00250 was saved and received the ID: 3929
The job s_23_e_0_00500 was saved and received the ID: 3930
The job elastic_job was saved and received the ID: 3931
The job s_e_0 was saved and received the ID: 3932
The job s_01_e_m0_00500 was saved and received the ID: 3933
The job s_01_e_m0_00250 was saved and received the ID: 3934
The job s_01_e_0_00250 was saved and received the ID: 3935
The job s_01_e_0_00500 was saved and received the ID: 3936
The job s_08_e_m0_00500 was saved and received the ID: 3937
The job s_08_e_m0_00250 was saved and received the ID: 3938
The job s_08_e_0_00250 was saved and received the ID: 3939
The job s_08_e_0_00500 was saved and received the ID: 3940
The job s_23_e_m0_00500 was saved and received the ID: 3941
The job s_23_e_m0_00250 was saved and received the ID: 3942
The job s_23_e_0_00250 was saved and received the ID: 3943
The job s_23_e_0_00500 was saved and received the ID: 3944
The job elastic_job was saved and received the ID: 3945
The job s_e_0 was saved and received the ID: 3946
The job s_01_e_m0_00500 was saved and received the ID: 3947
The job s_01_e_m0_00250 was saved and received the ID: 3948
The job s_01_e_0_00250 was saved and received the ID: 3949
The job s_01_e_0_00500 was saved and received the ID: 3950
The job s_08_e_m0_00500 was saved and received the ID: 3951
The job s_08_e_m0_00250 was saved and received the ID: 3952
The job s_08_e_0_00250 was saved and received the ID: 3953
The job s_08_e_0_00500 was saved and received the ID: 3954
The job s_23_e_m0_00500 was saved and received the ID: 3955
The job s_23_e_m0_00250 was saved and received the ID: 3956
The job s_23_e_0_00250 was saved and received the ID: 3957
The job s_23_e_0_00500 was saved and received the ID: 3958
CPU times: user 1min 26s, sys: 59.8 s, total: 2min 25s
Wall time: 2min 15s
%% Cell type:code id:humanitarian-insured tags:
%% Cell type:code id:rapid-morris tags:
``` python
plt.matshow(elastic_job["output/elasticmatrix"]["C"]);
```
%%%% Output: display_data
%% Cell type:code id:typical-executive tags:
%% Cell type:code id:suspected-blink tags:
``` python
elastic_job["output/elasticmatrix"]["C"].flatten()
```
%%%% Output: execute_result
array([168.78653632, 123.56991384, 123.56991384, 0. ,
0. , 0. , 123.56991384, 168.78653632,
123.56991384, 0. , 0. , 0. ,
123.56991384, 123.56991384, 168.78653632, 0. ,
0. , 0. , 0. , 0. ,
0. , 76.69333175, 0. , 0. ,
0. , 0. , 0. , 0. ,
76.69333175, 0. , 0. , 0. ,
0. , 0. , 0. , 76.69333175])
%% Cell type:code id:informational-brunei tags:
%% Cell type:code id:republican-covering tags:
``` python
def get_elastic_constants(job_path):
return job_path["output/elasticmatrix"]["C"].flatten()
def get_only_elastic(job_table):
return job_table.hamilton == "ElasticMatrixJob"
```
%% Cell type:code id:contrary-lightning tags:
%% Cell type:code id:furnished-david tags:
``` python
%%time
table = pr.create_table("table_elastic", delete_existing_job=True)
table.db_filter_function = get_only_elastic
table.add["potential"] = get_potential
table.add["C_list"] = get_elastic_constants
table.run()
data_elastic = table.get_dataframe()
data_elastic
```
%%%% Output: stream
100%|██████████| 3/3 [00:00<00:00, 204.45it/s]
0%| | 0/3 [00:00<?, ?it/s]
%%%% Output: stream
The job table_elastic was saved and received the ID: 3959
%%%% Output: stream
100%|██████████| 3/3 [00:00<00:00, 7.88it/s]
%%%% Output: stream
CPU times: user 531 ms, sys: 172 ms, total: 703 ms
Wall time: 861 ms
%%%% Output: execute_result
job_id potential \
0 3917 Cu_Mendelev_eam
1 3931 2004--Zhou-X-W--Cu-Ag-Au--LAMMPS--ipr2
2 3945 1985--Foiles-S-M--Ni-Cu--LAMMPS--ipr1
C_list
0 [175.61911929994824, 127.95837093157049, 127.95837093157049, 0.0, 0.0, 0.0, 127.95837093157049, 175.61911929994824, 127.95837093157049, 0.0, 0.0, 0.0, 127.95837093157049, 127.95837093157049, 175.6...
1 [169.92737971608926, 121.8273484849514, 121.8273484849514, 0.0, 0.0, 0.0, 121.8273484849514, 169.92737971608926, 121.8273484849514, 0.0, 0.0, 0.0, 121.8273484849514, 121.8273484849514, 169.9273797...
2 [168.78653632020246, 123.56991383768599, 123.56991383768599, 0.0, 0.0, 0.0, 123.56991383768599, 168.78653632020246, 123.56991383768599, 0.0, 0.0, 0.0, 123.56991383768599, 123.56991383768599, 168.7...
%% Cell type:code id:rural-claim tags:
%% Cell type:code id:marked-hunger tags:
``` python
# Maybe too complex and intimidating for new python users
elastic_matrix = data_elastic.C_list.apply(pd.Series, index=["c{}{}".format(i, j) for i in range(1, 7) for j in range(1, 7)])
data_elastic_matrix = pd.concat([elastic_matrix, data_elastic], axis=1)
data_elastic_matrix
```
%%%% Output: execute_result
c11 c12 c13 c14 c15 c16 c21 c22 \
0 175.619119 127.958371 127.958371 0.0 0.0 0.0 127.958371 175.619119
1 169.927380 121.827348 121.827348 0.0 0.0 0.0 121.827348 169.927380
2 168.786536 123.569914 123.569914 0.0 0.0 0.0 123.569914 168.786536
c23 c24 ... c56 c61 c62 c63 c64 c65 c66 job_id \
0 127.958371 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 84.313524 3917
1 121.827348 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 75.880308 3931
2 123.569914 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 76.693332 3945
potential \
0 Cu_Mendelev_eam
1 2004--Zhou-X-W--Cu-Ag-Au--LAMMPS--ipr2
2 1985--Foiles-S-M--Ni-Cu--LAMMPS--ipr1
C_list
0 [175.61911929994824, 127.95837093157049, 127.95837093157049, 0.0, 0.0, 0.0, 127.95837093157049, 175.61911929994824, 127.95837093157049, 0.0, 0.0, 0.0, 127.95837093157049, 127.95837093157049, 175.6...
1 [169.92737971608926, 121.8273484849514, 121.8273484849514, 0.0, 0.0, 0.0, 121.8273484849514, 169.92737971608926, 121.8273484849514, 0.0, 0.0, 0.0, 121.8273484849514, 121.8273484849514, 169.9273797...
2 [168.78653632020246, 123.56991383768599, 123.56991383768599, 0.0, 0.0, 0.0, 123.56991383768599, 168.78653632020246, 123.56991383768599, 0.0, 0.0, 0.0, 123.56991383768599, 123.56991383768599, 168.7...
[3 rows x 39 columns]
%% Cell type:code id:systematic-decimal tags:
%% Cell type:code id:superb-bermuda tags:
``` python
data_elastic_matrix_short = data_elastic_matrix[['potential', 'c11', 'c12', 'c13', 'c33', 'c44', 'c66']]
data_elastic_matrix_short
```
%%%% Output: execute_result
potential c11 c12 c13 \
0 Cu_Mendelev_eam 175.619119 127.958371 127.958371
1 2004--Zhou-X-W--Cu-Ag-Au--LAMMPS--ipr2 169.927380 121.827348 121.827348
2 1985--Foiles-S-M--Ni-Cu--LAMMPS--ipr1 168.786536 123.569914 123.569914
c33 c44 c66
0 175.619119 84.313524 84.313524