optimization ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | MOPAC log |
| id | optimization |
| name | Geometry optimization |
| pattern | .*\sGeometry\soptimization\susing.* |
| endPattern | \s*COMPUTATION\sTIME.* |
| endPattern2 | ~ |
| endOffset | 1 |
| repeat | * |
| xml:base | job/optimization.xml |
Template definition ​
xml
<templateList> <xi:include href="atomiccoordinates.xml" /> <xi:include href="energies.xml" /> <xi:include href="jobcpu.xml" />
</templateList>