diff --git a/.gitignore b/.gitignore
index 3f432376c3af8beee100f17841e166c6f592e436..24f6cd85f90d688e1dbaf6e0c898b670b351982c 100644
--- a/.gitignore
+++ b/.gitignore
@@ -1,58 +1,5 @@
-# use glob syntax.
-syntax: glob
-*.ser
-*.class
-*~
-*.bak
-#*.off
-*.old
+# python
+__pycache__
+.mypy_cache
*.pyc
-*.bk
-*.swp
-.DS_Store
-**/__pycache__
-
-# logging files
-detailed.log
-
-# eclipse conf file
-.settings
-.classpath
-.project
-.manager
-.scala_dependencies
-
-# idea
-.idea
-*.iml
-
-# building
-target
-build
-null
-tmp*
-temp*
-dist
-test-output
-build.log
-
-# other scm
-.svn
-.CVS
-.hg*
-
-# switch to regexp syntax.
-# syntax: regexp
-# ^\.pc/
-
-#SHITTY output not in target directory
-build.log
-
-#emacs TAGS
-TAGS
-
-lib/
-env/
-
-# Egg
-parser/parser-big-dft/bigdftparser.egg-info/
+*.egg-info/
\ No newline at end of file
diff --git a/molcasparser/__init__.py b/molcasparser/__init__.py
new file mode 100644
index 0000000000000000000000000000000000000000..6b7cbce807701137f038a6c11d7d6b2fbbc409d8
--- /dev/null
+++ b/molcasparser/__init__.py
@@ -0,0 +1 @@
+from .main import MolcasParser
diff --git a/parser/parser-molcas/functionals.py b/molcasparser/functionals.py
similarity index 98%
rename from parser/parser-molcas/functionals.py
rename to molcasparser/functionals.py
index 7f51d52e76c2d8cfb13b94be84478df5887290dd..c1c42efdeb529c986da49771a757ee29fe7c7a60 100644
--- a/parser/parser-molcas/functionals.py
+++ b/molcasparser/functionals.py
@@ -1,4 +1,4 @@
-# Copyright 2016-2018 The NOMAD Developers Group
+# Copyright 2016-2018 Ask Hjorth Larsen, Fawzi Mohamed
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
diff --git a/parser/parser-molcas/main.py b/molcasparser/main.py
similarity index 93%
rename from parser/parser-molcas/main.py
rename to molcasparser/main.py
index 07d3cac2f183ecbd95fde6680ed1691fdb68f84a..8e0bc8163b55f3d3ff358e29566876e2244d5eaf 100755
--- a/parser/parser-molcas/main.py
+++ b/molcasparser/main.py
@@ -1,4 +1,4 @@
-# Copyright 2016-2018 The NOMAD Developers Group
+# Copyright 2016-2018 Ask Hjorth Larsen, Fawzi Mohamed
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
@@ -17,8 +17,8 @@
from __future__ import print_function
import os
import sys
-import setup_paths
import re
+import logging
import numpy as np
from ase import Atoms
@@ -29,10 +29,11 @@ from nomadcore.simple_parser import mainFunction, SimpleMatcher as SM
from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
from nomadcore.unit_conversion.unit_conversion \
import register_userdefined_quantity, convert_unit
+import nomad_meta_info
-from functionals import functionals
+from .functionals import functionals
-metaInfoPath = os.path.normpath(os.path.join(os.path.dirname(os.path.abspath(__file__)),"../../../../nomad-meta-info/meta_info/nomad_meta_info/molcas.nomadmetainfo.json"))
+metaInfoPath = os.path.normpath(os.path.join(os.path.dirname(os.path.abspath(nomad_meta_info.__file__)), "molcas.nomadmetainfo.json"))
metaInfoEnv, warnings = loadJsonFile(filePath=metaInfoPath,
dependencyLoader=None,
extraArgsHandling=InfoKindEl.ADD_EXTRA_ARGS,
@@ -640,29 +641,53 @@ def molcas_main_loop_sm():
] + get_anymodule_sms())
return m
-mainFileDescription = SM(
- name='root',
- weak=True,
- startReStr='',
- fixedStartValues={'program_name': 'Molcas',
- 'program_basis_set_type': 'gaussians'},
- sections=['section_run'],
- subMatchers=[
- get_header_sm(),
- #get_inputfile_echo_sm(),
- molcas_main_loop_sm(),
- SM(r'x^', # force parser to parse the whole file
- name='impossible')
- ])
-
-
-def main(**kwargs):
- mainFunction(mainFileDescription=mainFileDescription,
- metaInfoEnv=metaInfoEnv,
- parserInfo=parser_info,
- cachingLevelForMetaName={},
- superContext=context,
- **kwargs)
+def main_file_description():
+ return SM(
+ name='root',
+ weak=True,
+ startReStr='',
+ fixedStartValues={'program_name': 'Molcas',
+ 'program_basis_set_type': 'gaussians'},
+ sections=['section_run'],
+ subMatchers=[
+ get_header_sm(),
+ #get_inputfile_echo_sm(),
+ molcas_main_loop_sm(),
+ SM(r'x^', # force parser to parse the whole file
+ name='impossible')
+ ])
+
+
+class MolcasParser():
+ """ A proper class envolop for running this parser from within python. """
+ def __init__(self, backend, **kwargs):
+ self.backend_factory = backend
+
+ def parse(self, mainfile):
+ global context
+ context = MolcasContext()
+
+ from unittest.mock import patch
+ logging.debug('molcas parser started')
+ logging.getLogger('nomadcore').setLevel(logging.WARNING)
+ backend = self.backend_factory(metaInfoEnv)
+ with patch.object(sys, 'argv', ['<exe>', '--uri', 'nmd://uri', mainfile]):
+ mainFunction(
+ mainFileDescription=main_file_description(),
+ metaInfoEnv=metaInfoEnv,
+ parserInfo=parser_info,
+ cachingLevelForMetaName={},
+ superContext=context,
+ superBackend=backend)
+
+ return backend
+
if __name__ == '__main__':
- main()
+ mainFunction(
+ mainFileDescription=main_file_description(),
+ metaInfoEnv=metaInfoEnv,
+ parserInfo=parser_info,
+ cachingLevelForMetaName={},
+ superContext=context,
+ **kwargs)
diff --git a/parser/parser-molcas/generate_scala_testcode.py b/parser/parser-molcas/generate_scala_testcode.py
deleted file mode 100755
index bd881f59a4064b21fc8c76b4ead4a89615de3cfd..0000000000000000000000000000000000000000
--- a/parser/parser-molcas/generate_scala_testcode.py
+++ /dev/null
@@ -1,54 +0,0 @@
-# Copyright 2016-2018 The NOMAD Developers Group
-#
-# Licensed under the Apache License, Version 2.0 (the "License");
-# you may not use this file except in compliance with the License.
-# You may obtain a copy of the License at
-#
-# http://www.apache.org/licenses/LICENSE-2.0
-#
-# Unless required by applicable law or agreed to in writing, software
-# distributed under the License is distributed on an "AS IS" BASIS,
-# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
-# See the License for the specific language governing permissions and
-# limitations under the License.
-#
-# Main author and maintainer: Ask Hjorth Larsen <asklarsen@gmail.com>
-
-from __future__ import print_function
-import os
-from glob import glob
-
-scala_imports = """package eu.nomad_lab.parsers
-
-import eu.nomad_lab.{ parsers, DefaultPythonInterpreter }
-import org.scalacheck.Properties
-import org.specs2.mutable.Specification
-import org.{ json4s => jn }
-
-"""
-
-test_template = """\
- "test %(name)s " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/%(name)s", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/%(name)s", "json") must_== ParseResult.ParseSuccess
- }
- }"""
-
-fd = open('out.scala', 'w')
-
-fd.write(scala_imports)
-
-print('object MolcasParserSpec extends Specification {', file=fd)
-print(' "MolcasParserTest" >> {', file=fd)
-
-fnames = glob('test/test???.input.out')
-fnames.sort()
-for fname in fnames:
- fname = os.path.basename(fname)
- print(test_template % dict(name=fname), file=fd)
-
-print(' }', file=fd)
-print('}', file=fd)
diff --git a/parser/parser-molcas/nomad_meta_info b/parser/parser-molcas/nomad_meta_info
deleted file mode 120000
index 1b10d0640f73609a04c7e90a8923e8ca39e692dd..0000000000000000000000000000000000000000
--- a/parser/parser-molcas/nomad_meta_info
+++ /dev/null
@@ -1 +0,0 @@
-../../../../nomad-meta-info/meta_info/nomad_meta_info
\ No newline at end of file
diff --git a/parser/parser-molcas/runtests.py b/parser/parser-molcas/runtests.py
deleted file mode 100755
index ab44ef86591c47ae2cd5af3e6353d2ae94da99e5..0000000000000000000000000000000000000000
--- a/parser/parser-molcas/runtests.py
+++ /dev/null
@@ -1,48 +0,0 @@
-# Copyright 2016-2018 The NOMAD Developers Group
-#
-# Licensed under the Apache License, Version 2.0 (the "License");
-# you may not use this file except in compliance with the License.
-# You may obtain a copy of the License at
-#
-# http://www.apache.org/licenses/LICENSE-2.0
-#
-# Unless required by applicable law or agreed to in writing, software
-# distributed under the License is distributed on an "AS IS" BASIS,
-# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
-# See the License for the specific language governing permissions and
-# limitations under the License.
-#
-# Main author and maintainer: Ask Hjorth Larsen <asklarsen@gmail.com>
-
-from __future__ import print_function
-from glob import glob
-import re
-from optparse import OptionParser
-from subprocess import Popen, PIPE
-import os
-from ase.parallel import world
-import platform
-
-p = OptionParser()
-opts, args = p.parse_args()
-
-if len(args) == 0:
- testfiles = glob('test/test???.input.out')
- testfiles.sort()
-else:
- testfiles = argv
-
-for i, testfile in enumerate(testfiles):
- if i % world.size != world.rank:
- continue
- dirname, basename = os.path.split(testfile)
- py = 'python'
- if platform.node() == 'labdev-nomad':
- py = '/labEnv3/bin/python'
- args = [py, 'main.py', '--annotate']
- args.append(testfile)
- print(' '.join(args))
- proc = Popen(args, stdout=PIPE)
- txt = proc.stdout.read()
- with open('%s.json' % testfile, 'w') as fd:
- fd.write(txt.decode('ascii'))
diff --git a/parser/parser-molcas/setup_paths.py b/parser/parser-molcas/setup_paths.py
deleted file mode 100644
index 013c4ec3d31018ccd29e7b7a084cf5a7ca44d999..0000000000000000000000000000000000000000
--- a/parser/parser-molcas/setup_paths.py
+++ /dev/null
@@ -1,22 +0,0 @@
-# Copyright 2016-2018 The NOMAD Developers Group
-#
-# Licensed under the Apache License, Version 2.0 (the "License");
-# you may not use this file except in compliance with the License.
-# You may obtain a copy of the License at
-#
-# http://www.apache.org/licenses/LICENSE-2.0
-#
-# Unless required by applicable law or agreed to in writing, software
-# distributed under the License is distributed on an "AS IS" BASIS,
-# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
-# See the License for the specific language governing permissions and
-# limitations under the License.
-#
-# Main author and maintainer: Ask Hjorth Larsen <asklarsen@gmail.com>
-
-import sys, os, os.path
-baseDir = os.path.dirname(os.path.abspath(__file__))
-commonDir = os.path.normpath(os.path.join(baseDir,"../../../../python-common/common/python"))
-
-if not commonDir in sys.path:
- sys.path.insert(0, commonDir)
diff --git a/parser/parser-molcas/test b/parser/parser-molcas/test
deleted file mode 120000
index 39b7720836e0bcf774cce3cbc9a71f114591a809..0000000000000000000000000000000000000000
--- a/parser/parser-molcas/test
+++ /dev/null
@@ -1 +0,0 @@
-../../test/examples
\ No newline at end of file
diff --git a/pysrc b/pysrc
deleted file mode 120000
index acc58c682f0fb812bf7153d7cc9812943f3f66fc..0000000000000000000000000000000000000000
--- a/pysrc
+++ /dev/null
@@ -1 +0,0 @@
-parser/parser-molcas
\ No newline at end of file
diff --git a/setup.py b/setup.py
new file mode 100644
index 0000000000000000000000000000000000000000..ad1e4b61406ebc77b64a693626324bdd5244d481
--- /dev/null
+++ b/setup.py
@@ -0,0 +1,33 @@
+# Copyright 2016-2018 Ask Hjorth Larsen, Fawzi Mohamed
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+from setuptools import setup, find_packages
+
+
+def main():
+ setup(
+ name='molcasparser',
+ version='0.1',
+ description='NOMAD parser implementation for Molcas.',
+ author='Ask Hjorth Larsen, Fawzi Mohamed',
+ license='APACHE 2.0',
+ packages=find_packages(),
+ install_requires=[
+ 'nomadcore'
+ ],
+ )
+
+
+if __name__ == '__main__':
+ main()
diff --git a/src/main/scala/eu/nomad_lab/parsers/MolcasParser.scala b/src/main/scala/eu/nomad_lab/parsers/MolcasParser.scala
deleted file mode 100644
index fdf049e660d8a326dee13f5a9147b84db80493ac..0000000000000000000000000000000000000000
--- a/src/main/scala/eu/nomad_lab/parsers/MolcasParser.scala
+++ /dev/null
@@ -1,60 +0,0 @@
-/*
- Copyright 2016-2017 The NOMAD Developers Group
-
- Licensed under the Apache License, Version 2.0 (the "License");
- you may not use this file except in compliance with the License.
- You may obtain a copy of the License at
-
- http://www.apache.org/licenses/LICENSE-2.0
-
- Unless required by applicable law or agreed to in writing, software
- distributed under the License is distributed on an "AS IS" BASIS,
- WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
- See the License for the specific language governing permissions and
- limitations under the License.
- */
-package eu.nomad_lab.parsers
-
-import eu.{ nomad_lab => lab }
-import eu.nomad_lab.DefaultPythonInterpreter
-import org.{ json4s => jn }
-import scala.collection.breakOut
-
-object MolcasParser extends SimpleExternalParserGenerator(
- name = "MolcasParser",
- parserInfo = jn.JObject(
- ("name" -> jn.JString("MolcasParser")) ::
- ("parserId" -> jn.JString("MolcasParser" + lab.MolcasVersionInfo.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.MolcasVersionInfo.toMap.map {
- case (key, value) =>
- (key -> jn.JString(value.toString))
- }(breakOut): List[(String, jn.JString)])
- )) :: Nil
- ),
- mainFileTypes = Seq("text/.*"),
- mainFileRe = """
- \s*\^[\s\^]*M O L C A S\s*
- \s*\^[\s\^]*version \S+ patchlevel \S+\s*
-""".r,
- cmd = Seq(DefaultPythonInterpreter.pythonExe(), "${envDir}/parsers/molcas/parser/parser-molcas/main.py",
- "--uri", "${mainFileUri}", "${mainFilePath}"),
- resList = Seq(
- "parser-molcas/main.py",
- "parser-molcas/functionals.py",
- "parser-molcas/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/molcas.nomadmetainfo.json"
- ) ++ DefaultPythonInterpreter.commonFiles(),
- dirMap = Map(
- "parser-molcas" -> "parsers/molcas/parser/parser-molcas",
- "nomad_meta_info" -> "nomad-meta-info/meta_info/nomad_meta_info",
- "python" -> "python-common/common/python/nomadcore"
- ) ++ DefaultPythonInterpreter.commonDirMapping(),
- metaInfoEnv = Some(lab.meta.KnownMetaInfoEnvs.molcas)
-)
diff --git a/src/test/scala/eu/nomad_lab/parsers/MolcasParserSpec.scala b/src/test/scala/eu/nomad_lab/parsers/MolcasParserSpec.scala
deleted file mode 100644
index fa30a12e540a5fdf24476d5de5ea770f31e7085f..0000000000000000000000000000000000000000
--- a/src/test/scala/eu/nomad_lab/parsers/MolcasParserSpec.scala
+++ /dev/null
@@ -1,594 +0,0 @@
-/*
- Copyright 2016-2017 The NOMAD Developers Group
-
- Licensed under the Apache License, Version 2.0 (the "License");
- you may not use this file except in compliance with the License.
- You may obtain a copy of the License at
-
- http://www.apache.org/licenses/LICENSE-2.0
-
- Unless required by applicable law or agreed to in writing, software
- distributed under the License is distributed on an "AS IS" BASIS,
- WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
- See the License for the specific language governing permissions and
- limitations under the License.
- */
-package eu.nomad_lab.parsers
-
-import eu.nomad_lab.{ parsers, DefaultPythonInterpreter }
-import org.scalacheck.Properties
-import org.specs2.mutable.Specification
-import org.{ json4s => jn }
-
-object MolcasParserSpec extends Specification {
- "MolcasParserTest" >> {
- "test test000.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test000.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test000.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test001.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test001.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test001.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test002.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test002.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test002.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test003.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test003.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test003.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test004.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test004.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test004.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test005.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test005.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test005.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test006.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test006.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test006.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test007.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test007.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test007.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test008.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test008.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test008.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test009.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test009.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test009.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test010.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test010.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test010.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test011.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test011.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test011.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test012.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test012.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test012.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test013.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test013.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test013.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test014.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test014.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test014.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test015.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test015.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test015.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test016.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test016.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test016.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test017.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test017.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test017.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test018.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test018.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test018.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test019.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test019.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test019.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test020.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test020.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test020.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test021.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test021.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test021.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test022.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test022.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test022.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test023.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test023.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test023.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test024.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test024.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test024.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test025.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test025.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test025.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test026.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test026.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test026.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test027.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test027.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test027.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test028.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test028.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test028.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test029.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test029.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test029.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test030.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test030.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test030.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test031.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test031.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test031.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test032.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test032.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test032.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test033.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test033.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test033.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test034.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test034.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test034.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test036.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test036.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test036.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test037.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test037.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test037.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test038.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test038.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test038.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test039.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test039.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test039.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test040.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test040.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test040.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test041.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test041.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test041.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test042.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test042.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test042.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test043.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test043.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test043.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test044.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test044.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test044.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test045.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test045.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test045.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test046.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test046.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test046.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test047.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test047.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test047.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test048.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test048.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test048.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test049.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test049.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test049.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test050.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test050.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test050.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test051.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test051.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test051.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test052.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test052.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test052.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test053.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test053.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test053.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test054.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test054.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test054.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test900.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test900.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test900.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test901.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test901.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test901.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test902.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test902.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test902.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test903.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test903.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test903.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test904.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test904.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test904.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test905.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test905.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test905.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test906.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test906.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test906.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test907.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test907.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test907.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test908.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test908.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test908.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test909.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test909.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test909.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test910.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test910.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test910.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test911.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test911.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test911.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test912.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test912.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test912.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test914.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test914.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test914.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test915.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test915.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test915.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test916.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test916.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test916.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- "test test917.input.out " >> {
- "test with json-events" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test917.input.out", "json-events") must_== ParseResult.ParseSuccess
- }
- "test with json" >> {
- ParserRun.parse(MolcasParser, "parsers/molcas/test/examples/test917.input.out", "json") must_== ParseResult.ParseSuccess
- }
- }
- }
-}
diff --git a/test/examples/.gitignore b/tests/.gitignore
similarity index 100%
rename from test/examples/.gitignore
rename to tests/.gitignore
diff --git a/test/examples/inputs/test000.input b/tests/inputs/test000.input
similarity index 100%
rename from test/examples/inputs/test000.input
rename to tests/inputs/test000.input
diff --git a/test/examples/inputs/test001.input b/tests/inputs/test001.input
similarity index 100%
rename from test/examples/inputs/test001.input
rename to tests/inputs/test001.input
diff --git a/test/examples/inputs/test002.input b/tests/inputs/test002.input
similarity index 100%
rename from test/examples/inputs/test002.input
rename to tests/inputs/test002.input
diff --git a/test/examples/inputs/test003.input b/tests/inputs/test003.input
similarity index 100%
rename from test/examples/inputs/test003.input
rename to tests/inputs/test003.input
diff --git a/test/examples/inputs/test004.input b/tests/inputs/test004.input
similarity index 100%
rename from test/examples/inputs/test004.input
rename to tests/inputs/test004.input
diff --git a/test/examples/inputs/test005.input b/tests/inputs/test005.input
similarity index 100%
rename from test/examples/inputs/test005.input
rename to tests/inputs/test005.input
diff --git a/test/examples/inputs/test006.input b/tests/inputs/test006.input
similarity index 100%
rename from test/examples/inputs/test006.input
rename to tests/inputs/test006.input
diff --git a/test/examples/inputs/test007.input b/tests/inputs/test007.input
similarity index 100%
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diff --git a/test/examples/test915.input.out b/tests/test915.input.out
similarity index 100%
rename from test/examples/test915.input.out
rename to tests/test915.input.out
diff --git a/test/examples/test916.input.out b/tests/test916.input.out
similarity index 100%
rename from test/examples/test916.input.out
rename to tests/test916.input.out
diff --git a/test/examples/test917.input.out b/tests/test917.input.out
similarity index 100%
rename from test/examples/test917.input.out
rename to tests/test917.input.out