Calculate a project¶
calc predicts the data from the current model. It does not optimize parameters, and it can run a complete simulation project without measured observations.
Run a calculation¶
The standalone executable has no calc; use the Python package.
python -m edi calc path/to/project
The project's structures, experiments, data grids and calculation settings supply the inputs. For powder data, the command writes calculated series into the experiment files, replacing the previous generated calculated block while preserving the measured columns. Reflection data is saved through the corresponding project model.
Calculate without writing¶
The standalone executable has no calc; use the Python package.
python -m edi calc path/to/project --dry
The calculation still runs and reports its result. The project's files stay unchanged. This is useful when inspecting a saved model without replacing its calculated series.
Keep a separate result¶
The standalone executable has no calc; use the Python package.
python -m edi calc path/to/project --output calculated-project
python -m edi calc project.zip --output calculated-project
A zip input is never rewritten by the calculation command. Without --output, it runs without retaining its changes and warns accordingly. Files and output describes the input forms.
Select the report channel¶
Unlike fit, calc defaults to machine output. Ask for a readable summary with:
The standalone executable has no calc; use the Python package.
python -m edi calc path/to/project --report human --dry
--verbosity off suppresses the report. For calculation, compact and full carry the same detail because there are no fit iterations or fitted-parameter table.
Prepare a document¶
After keeping the calculated project, use the report command to save an HTML report. Calculating a project and rendering its report are separate actions.