adding main file uri

src/main/scala/eu/nomad_lab/normalizers/RepoTagsNormalizer.scala

@@ -30,7 +30,9 @@ import eu.nomad_lab.h5.H5EagerScanner
 import eu.nomad_lab.h5.SectionH5
 import eu.nomad_lab.parsers.ExternalParserWrapper
 import eu.nomad_lab.JsonUtils
+import eu.nomad_lab.H5Lib
 import scala.collection.mutable.StringBuilder
+import util.control.NonFatal
 
 object RepoTagsNormalizer extends ExternalNormalizerGenerator(
   name = "RepoTagsNormalizer",
@@ -99,6 +101,19 @@ object RepoTagsNormalizer extends ExternalNormalizerGenerator(
           val nEnergyEvaluations = singleConfSections.lengthL
           var lastGeometry: Option[SectionH5] = None
           var lastEnergy: Option[Double] = None
+          val cGroup = c.calculationGroup
+          val mainFileUris: Seq[String] = try {
+            val mainFileAttr: Long = H5Lib.attributeOpen(
+              cGroup,
+              attributeName = "mainFileUri", attributeType = "C"
+            )
+            val mainFiles: Array[String] = H5Lib.attributeReadStr(mainFileAttr)
+            H5Lib.attributeClose(mainFileAttr)
+            mainFiles.toSeq
+          } catch {
+            case NonFatal(e) =>
+              Seq()
+          }
           if (nEnergyEvaluations > 0) {
             val lastEnergyEval: SectionH5 = singleConfSections(nEnergyEvaluations - 1)
             lastGeometry = lastEnergyEval.maybeValue("single_configuration_calculation_to_system_ref").map(_.longValue) match {
@@ -118,6 +133,7 @@ object RepoTagsNormalizer extends ExternalNormalizerGenerator(
   "electronic_structure_method": ${JsonUtils.normalizedStr(jn.JArray(electronicStructureMethods.map(jn.JString(_))(breakOut)))},
   "section_single_confguration_calculation.length": ${nEnergyEvaluations},
   "energy_total.last": ${lastEnergy.getOrElse("null")},
+  "main_file_uri": ${JsonUtils.normalizedStr(jn.JArray(mainFileUris.map(jn.JString(_))(breakOut)))},
   "section_system.last": """)
           lastGeometry match {
             case None => "null"