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Commit 852c3ae7 authored by Jose Pizarro's avatar Jose Pizarro
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Merge branch '2033-fixing-computational-examples-workflows-documentation' into 'develop'

Resolve "Fixing Computational examples workflows documentation"

Closes #2033

See merge request !1885
parents 7a5f369a b0af2a5a
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1 merge request!1885Resolve "Fixing Computational examples workflows documentation"
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......@@ -35,20 +35,20 @@ Each of the _mainfiles_ represent an electronic-structure calculation (either [D
graph LR;
A2((Inputs)) --> B2[DFT];
A1((Inputs)) --> B1[DFT];
subgraph pressure P<sub>2</sub>
subgraph pressure P2
B2[DFT] --> C2[TB];
C2[TB] --> D21[DMFT at T<sub>1</sub>];
C2[TB] --> D22[DMFT at T<sub>2</sub>];
C2[TB] --> D21[DMFT at T1];
C2[TB] --> D22[DMFT at T2];
end
D21[DMFT at T<sub>1</sub>] --> E21([Output calculation P<sub>2</sub>, T<sub>1</sub>])
D22[DMFT at T<sub>2</sub>] --> E22([Output calculation P<sub>2</sub>, T<sub>2</sub>])
subgraph pressure P<sub>1</sub>
D21[DMFT at T1] --> E21([Output calculation P2, T1])
D22[DMFT at T2] --> E22([Output calculation P2, T2])
subgraph pressure P1
B1[DFT] --> C1[TB];
C1[TB] --> D11[DMFT at T<sub>1</sub>];
C1[TB] --> D12[DMFT at T<sub>2</sub>];
C1[TB] --> D11[DMFT at T1];
C1[TB] --> D12[DMFT at T2];
end
D11[DMFT at T<sub>1</sub>] --> E11([Output calculation P<sub>1</sub>, T<sub>1</sub>])
D12[DMFT at T<sub>2</sub>] --> E12([Output calculation P<sub>1</sub>, T<sub>2</sub>])
D11[DMFT at T1] --> E11([Output calculation P1, T1])
D12[DMFT at T2] --> E12([Output calculation P1, T2])
```
Here, "Input" refers to the all _input_ information given to perform the calculation (e.g., atom positions, model parameters, experimental initial conditions, etc.). "DFT", "TB" and "DMFT" refer to individual _tasks_ of the workflow, which each correspond to a _SinglePoint_ entry in NOMAD. "Output calculation" refers to the _output_ data of each of the final DMFT tasks.
......
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