diff --git a/docs/examples/computational_data/workflows.md b/docs/examples/computational_data/workflows.md index dfda9e4f5936813e6ac73f31c9853510a861deae..d557440f744d3cafe9c430db3026a680683cddd1 100644 --- a/docs/examples/computational_data/workflows.md +++ b/docs/examples/computational_data/workflows.md @@ -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.