diff --git a/src/main/scala/eu/nomad_lab/normalizers/RepoTagsNormalizer.scala b/src/main/scala/eu/nomad_lab/normalizers/RepoTagsNormalizer.scala index c986c9c590d84af0033612d635228320a4cb3447..16812561e5c2dab6c16a8581a3958d57004d825b 100644 --- a/src/main/scala/eu/nomad_lab/normalizers/RepoTagsNormalizer.scala +++ b/src/main/scala/eu/nomad_lab/normalizers/RepoTagsNormalizer.scala @@ -98,7 +98,7 @@ object RepoTagsNormalizer extends ExternalNormalizerGenerator( case Calculation(archiveSet, c) => val programNames: Set[String] = (for (v <- c.valueTable(Seq("section_run", "program_name"))) yield (v.stringValue))(breakOut) val programVersions: Set[String] = (for (v <- c.valueTable(Seq("section_run", "program_version"))) yield (v.stringValue))(breakOut) - val xcFunctionals: Set[String] = (for (v <- c.valueTable(Seq("section_run", "section_method", "section_XC_functionals", "XC_functional_name"))) yield (v.stringValue))(breakOut) + val xcFunctionals: Set[String] = (for (v <- c.valueTable(Seq("section_run", "section_method", "section_xc_functionals", "xc_functional_name"))) yield (v.stringValue))(breakOut) val electronicStructureMethods: Set[String] = (for (v <- c.valueTable(Seq("section_run", "section_method", "electronic_structure_method"))) yield (v.stringValue))(breakOut) val singleConfSections = c.sectionTable(Seq("section_run", "section_single_configuration_calculation")) val nEnergyEvaluations = singleConfSections.lengthL @@ -132,7 +132,7 @@ object RepoTagsNormalizer extends ExternalNormalizerGenerator( writeOut(s"""{ "program_name": ${JsonUtils.normalizedStr(jn.JArray(programNames.map(jn.JString(_))(breakOut)))}, "program_version": ${JsonUtils.normalizedStr(jn.JArray(programVersions.map(jn.JString(_))(breakOut)))}, - "XC_functional_name": ${JsonUtils.normalizedStr(jn.JArray(xcFunctionals.map(jn.JString(_))(breakOut)))}, + "xc_functional_name": ${JsonUtils.normalizedStr(jn.JArray(xcFunctionals.map(jn.JString(_))(breakOut)))}, "electronic_structure_method": ${JsonUtils.normalizedStr(jn.JArray(electronicStructureMethods.map(jn.JString(_))(breakOut)))}, "section_single_confguration_calculation.length": ${nEnergyEvaluations}, "energy_total.last": ${lastEnergy.getOrElse("null")},