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add option for additonal output files, state and transition matrices
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subindev-d committed May 15, 2024
1 parent af707f6 commit c2f8a14
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13 changes: 13 additions & 0 deletions mudirac/mudirac.xml
Original file line number Diff line number Diff line change
Expand Up @@ -21,6 +21,7 @@ isotope: $isotope
xr_lines: $xr_lines
uehling_correction: $uehling_correction
nuclear_model: $nuclear_model
output: $output_level
#if $electronic_config:
electronic_config: $electronic_config
#end if</configfile>
Expand Down Expand Up @@ -163,9 +164,21 @@ electronic_config: $electronic_config
<param name="uehling_correction" type="boolean" value="false" label="Uehling correction" help="whether to turn on the Uehling correction or not" optional="true"/>
<param name="electronic_config" type="text" value="" label="electronic configuration to use in order to describe the negative charge background" help="Can be a full string describing the configuration (e.g. 1s2 2s2 2p2),
an element symbol to represent the default configuration of that atom when neutral (e.g. C) or a mix of the two (e.g. [He] 2s2 2p2)" optional="true"/>
<param name="output_level" type="select" label="ouput level">
<option value="1" selected="true"> Only transition energies and rates</option>
<option value="2"> Transiion energies, states and transition matrices</option>
</param>
</inputs>
<outputs>
<data name="output" format="tabular" label="Output of ${tool.name}" from_work_dir="input.xr.out"/>
<collection name="states" format="tabular" label="States" type="list">
<filter>output_level=="2"</filter>
<discover_datasets pattern="(input)\.(?P&lt;designation&gt;[KLMNOPQ]\d).out" format="tabular" visible="true" />
</collection>
<collection name="transition_matrices" format="tabular" label="Transition matrices" type="list">
<filter>output_level=="2"</filter>
<discover_datasets pattern="(input)\.(?P&lt;designation&gt;[KLM]\d-[KLM]\d).tmat.out" format="tabular" visible="true" />
</collection>
<data name="log_out" label="log file of ${tool.name}" format="txt" from_work_dir="input.log"/>
<data name="error_log" label="Error log file of ${tool.name}" format="txt" from_work_dir="input.err"/>
</outputs>
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