From b9a01f399563b5755fb2021f8fe34ac4c67d1bd1 Mon Sep 17 00:00:00 2001
From: Fawzi Mohamed <fawzi.mohamed@fhi-berlin.mpg.de>
Date: Tue, 13 Sep 2016 14:15:57 +0200
Subject: [PATCH] scala wrapper and tests
---
.gitlab-ci.yml | 19 ++++++++
.../eu/nomad_lab/parsers/DftbPlusParser.scala | 44 +++++++++++++++++++
.../parsers/DftbPlusParserSpec.scala | 14 ++++++
3 files changed, 77 insertions(+)
create mode 100644 .gitlab-ci.yml
create mode 100644 src/main/scala/eu/nomad_lab/parsers/DftbPlusParser.scala
create mode 100644 src/test/scala/eu/nomad_lab/parsers/DftbPlusParserSpec.scala
diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
new file mode 100644
index 0000000..2398357
--- /dev/null
+++ b/.gitlab-ci.yml
@@ -0,0 +1,19 @@
+stages:
+ - test
+
+testing:
+ stage: test
+ script:
+ - cd .. && rm -rf nomad-lab-base
+ - git clone --recursive git@gitlab.mpcdf.mpg.de:nomad-lab/nomad-lab-base.git
+ - cd nomad-lab-base
+ - git submodule foreach git checkout master
+ - git submodule foreach git pull
+ - sbt dftbPlus/test
+ - export PYTHONEXE=/labEnv/bin/python
+ - sbt dftbPlus/test
+ only:
+ - master
+ tags:
+ - test
+ - spec2
diff --git a/src/main/scala/eu/nomad_lab/parsers/DftbPlusParser.scala b/src/main/scala/eu/nomad_lab/parsers/DftbPlusParser.scala
new file mode 100644
index 0000000..469ffea
--- /dev/null
+++ b/src/main/scala/eu/nomad_lab/parsers/DftbPlusParser.scala
@@ -0,0 +1,44 @@
+package eu.nomad_lab.parsers
+
+import eu.nomad_lab
+import eu.nomad_lab.DefaultPythonInterpreter
+import org.{ json4s => jn }
+import eu.{ nomad_lab => lab }
+import scala.collection.breakOut
+
+object DftbPlusParser extends SimpleExternalParserGenerator(
+ name = "DftbPlusParser",
+ parserInfo = jn.JObject(
+ ("name" -> jn.JString("DftbPlus")) ::
+ ("parserId" -> jn.JString("DftbPlus" + lab.DftbPlusVersionInfo.version)) ::
+ ("versionInfo" -> jn.JObject(
+ ("nomadCoreVersion" -> jn.JObject(lab.NomadCoreVersionInfo.toMap.map {
+ case (k, v) => k -> jn.JString(v.toString)
+ }(breakOut): List[(String, jn.JString)])) ::
+ (lab.DftbPlusVersionInfo.toMap.map {
+ case (key, value) =>
+ (key -> jn.JString(value.toString))
+ }(breakOut): List[(String, jn.JString)])
+ )) :: Nil
+ ),
+ mainFileTypes = Seq("text/.*"),
+ mainFileRe = """ Fermi distribution function
+
+""".r,
+ cmd = Seq(DefaultPythonInterpreter.pythonExe(), "${envDir}/parsers/dftb-plus/parser/parser-dftb-plus/dftb-plus_parser.py",
+ "--uri", "${mainFileUri}", "${mainFilePath}"),
+ resList = Seq(
+ "parser-dftb+/parser_dftb+.py",
+ "parser-dftb+/setup_paths.py",
+ "nomad_meta_info/public.nomadmetainfo.json",
+ "nomad_meta_info/common.nomadmetainfo.json",
+ "nomad_meta_info/meta_types.nomadmetainfo.json",
+ "nomad_meta_info/dftb_plus.nomadmetainfo.json"
+ ) ++ DefaultPythonInterpreter.commonFiles(),
+ dirMap = Map(
+ "parser-dftb-plus" -> "parsers/dftb-plus/parser/parser-dftb-plus",
+ "nomad_meta_info" -> "nomad-meta-info/meta_info/nomad_meta_info",
+ "python" -> "python-common/common/python/nomadcore"
+ ) ++ DefaultPythonInterpreter.commonDirMapping(),
+ metaInfoEnv = Some(lab.meta.KnownMetaInfoEnvs.dftbPlus)
+)
diff --git a/src/test/scala/eu/nomad_lab/parsers/DftbPlusParserSpec.scala b/src/test/scala/eu/nomad_lab/parsers/DftbPlusParserSpec.scala
new file mode 100644
index 0000000..0e0dcf3
--- /dev/null
+++ b/src/test/scala/eu/nomad_lab/parsers/DftbPlusParserSpec.scala
@@ -0,0 +1,14 @@
+package eu.nomad_lab.parsers
+
+import org.specs2.mutable.Specification
+
+object DftbPlusTests extends Specification {
+ "DftbPlusParserTest" >> {
+ "test with json-events" >> {
+ ParserRun.parse(DftbPlusParser, "parsers/dftbPlus/test/examples/detailed.out", "json-events") must_== ParseResult.ParseSuccess
+ }
+ "test with json" >> {
+ ParserRun.parse(DftbPlusParser, "parsers/dftbPlus/test/examples/detailed.out", "json") must_== ParseResult.ParseSuccess
+ }
+ }
+}
--
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