From c7db28d75227ebccb6749a8cfbc0a8b2ab8dab12 Mon Sep 17 00:00:00 2001
From: Lauri Himanen <lauri.himanen@aalto.fi>
Date: Fri, 15 Jul 2016 12:59:54 +0300
Subject: [PATCH] Started implementing geoopt parsing.

---
 parser/parser-cpmd/cpmdparser/parser.py       |  51 ++-
 .../versions/cpmd41/commonparser.py           |  99 +++++
 .../versions/cpmd41/geooptparser.py           |   0
 .../{mainparser.py => singlepointparser.py}   |  79 +---
 .../eu/nomad_lab/parsers/CpmdParser.scala     |   3 +-
 test/unittests/cpmd_4.1/geo_opt/GEOMETRY      |   2 +
 test/unittests/cpmd_4.1/geo_opt/GEOMETRY.xyz  |   4 +
 test/unittests/cpmd_4.1/geo_opt/GEO_OPT.xyz   |  20 +
 test/unittests/cpmd_4.1/geo_opt/HESSIAN       |   7 +
 test/unittests/cpmd_4.1/geo_opt/LATEST        |   2 +
 test/unittests/cpmd_4.1/geo_opt/RESTART.1     | Bin 0 -> 277292 bytes
 test/unittests/cpmd_4.1/geo_opt/input.inp     |  35 ++
 test/unittests/cpmd_4.1/geo_opt/output.out    | 397 ++++++++++++++++++
 test/unittests/cpmd_4.1/geo_opt/run.sh        |   3 +
 test/unittests/cpmd_4.1/run_tests.py          |  19 +-
 15 files changed, 618 insertions(+), 103 deletions(-)
 create mode 100644 parser/parser-cpmd/cpmdparser/versions/cpmd41/geooptparser.py
 rename parser/parser-cpmd/cpmdparser/versions/cpmd41/{mainparser.py => singlepointparser.py} (82%)
 create mode 100644 test/unittests/cpmd_4.1/geo_opt/GEOMETRY
 create mode 100644 test/unittests/cpmd_4.1/geo_opt/GEOMETRY.xyz
 create mode 100644 test/unittests/cpmd_4.1/geo_opt/GEO_OPT.xyz
 create mode 100644 test/unittests/cpmd_4.1/geo_opt/HESSIAN
 create mode 100644 test/unittests/cpmd_4.1/geo_opt/LATEST
 create mode 100644 test/unittests/cpmd_4.1/geo_opt/RESTART.1
 create mode 100755 test/unittests/cpmd_4.1/geo_opt/input.inp
 create mode 100644 test/unittests/cpmd_4.1/geo_opt/output.out
 create mode 100755 test/unittests/cpmd_4.1/geo_opt/run.sh

diff --git a/parser/parser-cpmd/cpmdparser/parser.py b/parser/parser-cpmd/cpmdparser/parser.py
index 8f6ecd9..e1c0ab2 100644
--- a/parser/parser-cpmd/cpmdparser/parser.py
+++ b/parser/parser-cpmd/cpmdparser/parser.py
@@ -8,6 +8,13 @@ from nomadcore.baseclasses import ParserInterface
 logger = logging.getLogger("nomad")
 
 
+#===============================================================================
+class CPMDRunType(object):
+    def __init__(self, module_name, class_name):
+        self.module_name = module_name
+        self.class_name = class_name
+
+
 #===============================================================================
 class CPMDParser(ParserInterface):
     """This class handles the initial setup before any parsing can happen. It
@@ -17,8 +24,8 @@ class CPMDParser(ParserInterface):
     After the implementation has been setup, you can parse the files with
     parse().
     """
-    def __init__(self, main_file, metainfo_to_keep=None, backend=None, default_units=None, metainfo_units=None, debug=True, store=True):
-        super(CPMDParser, self).__init__(main_file, metainfo_to_keep, backend, default_units, metainfo_units, debug, store)
+    def __init__(self, main_file, metainfo_to_keep=None, backend=None, default_units=None, metainfo_units=None, debug=True, log_level=logging.ERROR, store=True):
+        super(CPMDParser, self).__init__(main_file, metainfo_to_keep, backend, default_units, metainfo_units, debug, log_level, store)
 
     def setup_version(self):
         """Setups the version by looking at the output file and the version
@@ -28,19 +35,43 @@ class CPMDParser(ParserInterface):
         # calculation. The correct and optimized parser is initialized based on
         # this information.
         regex_version = re.compile("\s+VERSION ([\d\.]+)")
-        n_lines = 50
+        regex_single_point = re.compile(r" SINGLE POINT DENSITY OPTIMIZATION")
+        regex_geo_opt = re.compile(r" OPTIMIZATION OF IONIC POSITIONS")
+        run_type = None
+        n_lines = 1000
         version_id = None
         with open(self.parser_context.main_file, 'r') as outputfile:
             for i_line in range(n_lines):
-                line = next(outputfile)
+                try:
+                    line = next(outputfile)
+                except StopIteration:
+                    break
+
+                # Look for version
                 result_version = regex_version.match(line)
                 if result_version:
                     version_id = result_version.group(1).replace('.', '')
+
+                # Look for geometry optimization
+                result_geo_opt = regex_geo_opt.match(line)
+                if result_geo_opt:
+                    run_type = CPMDRunType(module_name="geooptparser", class_name="CPMDGeoOptParser")
+
+                # Look for single point calculation
+                result_single_point = regex_single_point.match(line)
+                if result_single_point:
+                    run_type = CPMDRunType(module_name="singlepointparser", class_name="CPMDSinglePointParser")
+
         if version_id is None:
             msg = "Could not find a version specification from the given main file."
             logger.exception(msg)
             raise RuntimeError(msg)
 
+        if run_type is None:
+            msg = "Could not find a run type specification from the given main file."
+            logger.exception(msg)
+            raise RuntimeError(msg)
+
         # Setup the root folder to the fileservice that is used to access files
         dirpath, filename = os.path.split(self.parser_context.main_file)
         dirpath = os.path.abspath(dirpath)
@@ -49,7 +80,7 @@ class CPMDParser(ParserInterface):
 
         # Setup the correct main parser based on the version id. If no match
         # for the version is found, use the main parser for CP2K 2.6.2
-        self.setup_main_parser(version_id)
+        self.setup_main_parser(version_id, run_type)
 
     def get_metainfo_filename(self):
         return "cpmd.nomadmetainfo.json"
@@ -57,25 +88,25 @@ class CPMDParser(ParserInterface):
     def get_parser_info(self):
         return {'name': 'cpmd-parser', 'version': '1.0'}
 
-    def setup_main_parser(self, version_id):
+    def setup_main_parser(self, version_id, run_type):
         # Currently the version id is a pure integer, so it can directly be mapped
         # into a package name.
-        base = "cpmdparser.versions.cpmd{}.mainparser".format(version_id)
+        base = "cpmdparser.versions.cpmd{}.{}".format(version_id, run_type.module_name)
         parser_module = None
         parser_class = None
         try:
             parser_module = importlib.import_module(base)
         except ImportError:
             logger.warning("Could not find a parser for version '{}'. Trying to default to the base implementation for CPMD 4.1".format(version_id))
-            base = "cpmdparser.versions.cp2k41.mainparser"
+            base = "cpmdparser.versions.cp2k41.{}".format(run_type.module_name)
             try:
                 parser_module = importlib.import_module(base)
             except ImportError:
                 logger.exception("Tried to default to the CPMD 4.1 implementation but could not find the correct module.")
                 raise
         try:
-            parser_class = getattr(parser_module, "CPMDMainParser")
+            parser_class = getattr(parser_module, "{}".format(run_type.class_name))
         except AttributeError:
-            logger.exception("A parser class 'CPMDMainParser' could not be found in the module '[]'.".format(parser_module))
+            logger.exception("A parser class '{}' could not be found in the module '[]'.".format(run_type.class_name, parser_module))
             raise
         self.main_parser = parser_class(self.parser_context.main_file, self.parser_context)
diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py
index b398d1d..5f2a581 100644
--- a/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py
+++ b/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py
@@ -1,4 +1,10 @@
+import re
+import logging
+import datetime
 from nomadcore.baseclasses import CommonParser
+from nomadcore.simple_parser import SimpleMatcher as SM
+from .inputparser import CPMDInputParser
+logger = logging.getLogger("nomad")
 
 
 #===============================================================================
@@ -11,6 +17,48 @@ class CPMDCommonParser(CommonParser):
     def __init__(self, parser_context):
         super(CPMDCommonParser, self).__init__(parser_context)
 
+    #===========================================================================
+    # Common SimpleMatchers
+    def header(self):
+        """Returns the simplematcher that parser the CPMD header containng the
+        starting information. Common to all run types.
+        """
+        return SM( " PROGRAM CPMD STARTED AT",
+            forwardMatch=True,
+            sections=["x_cpmd_section_start_information"],
+            subMatchers=[
+                SM( " PROGRAM CPMD STARTED AT: (?P<x_cpmd_start_datetime>{})".format(self.regexs.regex_eol)),
+                SM( "\s+VERSION (?P<program_version>\d+\.\d+)"),
+                SM( r"\s+\*\*\*  (?P<x_cpmd_compilation_date>[\s\w\-:\d]+)  \*\*\*$"),
+                SM( " THE INPUT FILE IS:\s+(?P<x_cpmd_input_filename>{})".format(self.regexs.regex_eol)),
+                SM( " THIS JOB RUNS ON:\s+(?P<x_cpmd_run_host_name>{})".format(self.regexs.regex_eol)),
+                SM( " THE PROCESS ID IS:\s+(?P<x_cpmd_process_id>{})".format(self.regexs.regex_i)),
+                SM( " THE JOB WAS SUBMITTED BY:\s+(?P<x_cpmd_run_user_name>{})".format(self.regexs.regex_eol)),
+            ]
+        )
+
+    def footer(self):
+        """Returns the simplematcher that parser the CPMD footer containng the
+        ending information. Common to all run types.
+        """
+        return SM( re.escape(" *                            TIMING                            *"),
+            forwardMatch=True,
+            subMatchers=[
+                SM( re.escape(" *                            TIMING                            *"),
+                    sections=["x_cpmd_section_timing"],
+                    subMatchers=[
+                    ]
+                ),
+                SM( "       CPU TIME :",
+                    forwardMatch=True,
+                    sections=["x_cpmd_section_end_information"],
+                    subMatchers=[
+                        # SM( " PROGRAM CPMD STARTED AT: (?P<x_cpmd_start_datetime>{})".format(self.regexs.regex_eol)),
+                    ]
+                )
+            ]
+        )
+
     #===========================================================================
     # onClose triggers
     def onClose_section_run(self, backend, gIndex, section):
@@ -23,3 +71,54 @@ class CPMDCommonParser(CommonParser):
         backend.addValue("method_basis_set_kind", "wavefunction")
         backend.addValue("mapping_section_method_basis_set_cell_associated", 0)
         backend.closeSection("section_method_basis_set", basis_id)
+
+    def onClose_x_cpmd_section_start_information(self, backend, gIndex, section):
+        # Starting date and time
+        start_datetime = section.get_latest_value("x_cpmd_start_datetime")
+        start_date_stamp, start_wall_time = self.timestamp_from_string(start_datetime)
+        backend.addValue("time_run_date_start", start_date_stamp)
+        backend.addValue("time_run_wall_start", start_wall_time)
+
+        # Input file
+        input_filename = section.get_latest_value("x_cpmd_input_filename")
+        input_filepath = self.file_service.set_file_id(input_filename, "input")
+        if input_filepath is not None:
+            input_parser = CPMDInputParser(input_filepath, self.parser_context)
+            input_parser.parse()
+        else:
+            logger.warning("The input file for the calculation could not be found.")
+
+        # Compilation date
+        date = section.get_latest_value("x_cpmd_compilation_date")
+
+    #===========================================================================
+    # Misc. functions
+    def timestamp_from_string(self, timestring):
+
+        class UTCtzinfo(datetime.tzinfo):
+            """Class that represents the UTC timezone.
+            """
+            ZERO = datetime.timedelta(0)
+
+            def utcoffset(self, dt):
+                return UTCtzinfo.ZERO
+
+            def tzname(self, dt):
+                return "UTC"
+
+            def dst(self, dt):
+                return UTCtzinfo.ZERO
+
+        """Returns the seconds since epoch for the given date and the wall
+        clock seconds for the given wall clock time. Assumes UTC timezone.
+        """
+        timestring = timestring.strip()
+        date, clock_time = timestring.split()
+        year, month, day = [int(x) for x in date.split("-")]
+        hour, minute, second, msec = [float(x) for x in re.split("[:.]", clock_time)]
+
+        date_obj = datetime.datetime(year, month, day, tzinfo=UTCtzinfo())
+        date_timestamp = (date_obj - datetime.datetime(1970, 1, 1, tzinfo=UTCtzinfo())).total_seconds()
+
+        wall_time = hour*3600+minute*60+second+0.001*msec
+        return date_timestamp, wall_time
diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/geooptparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/geooptparser.py
new file mode 100644
index 0000000..e69de29
diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/mainparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/singlepointparser.py
similarity index 82%
rename from parser/parser-cpmd/cpmdparser/versions/cpmd41/mainparser.py
rename to parser/parser-cpmd/cpmdparser/versions/cpmd41/singlepointparser.py
index 21fa487..1c56120 100644
--- a/parser/parser-cpmd/cpmdparser/versions/cpmd41/mainparser.py
+++ b/parser/parser-cpmd/cpmdparser/versions/cpmd41/singlepointparser.py
@@ -4,23 +4,21 @@ from nomadcore.baseclasses import MainHierarchicalParser
 from nomadcore.unit_conversion.unit_conversion import convert_unit
 from nomadcore.caching_backend import CachingLevel
 from .commonparser import CPMDCommonParser
-from .inputparser import CPMDInputParser
 import re
 import logging
-import datetime
 import numpy as np
 logger = logging.getLogger("nomad")
 
 
 #===============================================================================
-class CPMDMainParser(MainHierarchicalParser):
+class CPMDSinglePointParser(MainHierarchicalParser):
     """The main parser class that is called for all run types. Parses the CPMD
     output file.
     """
     def __init__(self, file_path, parser_context):
         """
         """
-        super(CPMDMainParser, self).__init__(file_path, parser_context)
+        super(CPMDSinglePointParser, self).__init__(file_path, parser_context)
         self.setup_common_matcher(CPMDCommonParser(parser_context))
         self.n_scf_iterations = 0
 
@@ -36,18 +34,7 @@ class CPMDMainParser(MainHierarchicalParser):
             forwardMatch=True,
             sections=['section_run', "section_single_configuration_calculation", "section_system", "section_method"],
             subMatchers=[
-                SM( " PROGRAM CPMD STARTED AT",
-                    forwardMatch=True,
-                    sections=["x_cpmd_section_start_information"],
-                    subMatchers=[
-                        SM( " PROGRAM CPMD STARTED AT: (?P<x_cpmd_start_datetime>{})".format(self.regexs.regex_eol)),
-                        SM( "\s+VERSION (?P<program_version>\d+\.\d+)"),
-                        SM( " THE INPUT FILE IS:\s+(?P<x_cpmd_input_filename>{})".format(self.regexs.regex_eol)),
-                        SM( " THIS JOB RUNS ON:\s+(?P<x_cpmd_run_host_name>{})".format(self.regexs.regex_eol)),
-                        SM( " THE PROCESS ID IS:\s+(?P<x_cpmd_process_id>{})".format(self.regexs.regex_i)),
-                        SM( " THE JOB WAS SUBMITTED BY:\s+(?P<x_cpmd_run_user_name>{})".format(self.regexs.regex_eol)),
-                    ]
-                ),
+                self.cm.header(),
                 SM( " SINGLE POINT DENSITY OPTIMIZATION",
                     sections=["x_cpmd_section_run_type_information"],
                     subMatchers=[
@@ -150,38 +137,12 @@ class CPMDMainParser(MainHierarchicalParser):
                         SM( " \(X\)     EXCHANGE-CORRELATION ENERGY =\s+(?P<energy_XC_potential__hartree>{}) A\.U\.".format(self.regexs.regex_f)),
                     ]
                 ),
-                SM( re.escape(" *                            TIMING                            *"),
-                    sections=["x_cpmd_section_timing"],
-                    subMatchers=[
-                    ]
-                ),
-                SM( "       CPU TIME :",
-                    forwardMatch=True,
-                    sections=["x_cpmd_section_end_information"],
-                    subMatchers=[
-                        # SM( " PROGRAM CPMD STARTED AT: (?P<x_cpmd_start_datetime>{})".format(self.regexs.regex_eol)),
-                    ]
-                )
+                self.cm.footer(),
             ]
         )
 
     #=======================================================================
     # onClose triggers
-    def onClose_x_cpmd_section_start_information(self, backend, gIndex, section):
-        # Starting date and time
-        start_datetime = section.get_latest_value("x_cpmd_start_datetime")
-        start_date_stamp, start_wall_time = self.timestamp_from_string(start_datetime)
-        backend.addValue("time_run_date_start", start_date_stamp)
-        backend.addValue("time_run_wall_start", start_wall_time)
-
-        # Input file
-        input_filename = section.get_latest_value("x_cpmd_input_filename")
-        input_filepath = self.file_service.set_file_id(input_filename, "input")
-        if input_filepath is not None:
-            input_parser = CPMDInputParser(input_filepath, self.parser_context)
-            input_parser.parse()
-        else:
-            logger.warning("The input file for the calculation could not be found.")
 
     def onClose_x_cpmd_section_supercell(self, backend, gIndex, section):
         # Simulation cell
@@ -304,37 +265,7 @@ class CPMDMainParser(MainHierarchicalParser):
         return wrapper
 
     #=======================================================================
-    # misc. functions
-    def timestamp_from_string(self, timestring):
-
-        class UTCtzinfo(datetime.tzinfo):
-            """Class that represents the UTC timezone.
-            """
-            ZERO = datetime.timedelta(0)
-
-            def utcoffset(self, dt):
-                return UTCtzinfo.ZERO
-
-            def tzname(self, dt):
-                return "UTC"
-
-            def dst(self, dt):
-                return UTCtzinfo.ZERO
-
-        """Returns the seconds since epoch for the given date and the wall
-        clock seconds for the given wall clock time. Assumes UTC timezone.
-        """
-        timestring = timestring.strip()
-        date, clock_time = timestring.split()
-        year, month, day = [int(x) for x in date.split("-")]
-        hour, minute, second, msec = [float(x) for x in re.split("[:.]", clock_time)]
-
-        date_obj = datetime.datetime(year, month, day, tzinfo=UTCtzinfo())
-        date_timestamp = (date_obj - datetime.datetime(1970, 1, 1, tzinfo=UTCtzinfo())).total_seconds()
-
-        wall_time = hour*3600+minute*60+second+0.001*msec
-        return date_timestamp, wall_time
-
+    # Misc. functions
     def vector_from_string(self, vectorstr):
         """Returns a numpy array from a string comprising of floating
         point numbers.
diff --git a/src/main/scala/eu/nomad_lab/parsers/CpmdParser.scala b/src/main/scala/eu/nomad_lab/parsers/CpmdParser.scala
index 62b523b..d1da8ec 100644
--- a/src/main/scala/eu/nomad_lab/parsers/CpmdParser.scala
+++ b/src/main/scala/eu/nomad_lab/parsers/CpmdParser.scala
@@ -40,7 +40,8 @@ object CpmdParser extends SimpleExternalParserGenerator(
     "parser-cpmd/cpmdparser/scalainterface.py",
     "parser-cpmd/cpmdparser/versions/__init__.py",
     "parser-cpmd/cpmdparser/versions/cpmd41/__init__.py",
-    "parser-cpmd/cpmdparser/versions/cpmd41/mainparser.py",
+    "parser-cpmd/cpmdparser/versions/cpmd41/geooptparser.py",
+    "parser-cpmd/cpmdparser/versions/cpmd41/singlepointparser.py",
     "parser-cpmd/cpmdparser/versions/cpmd41/inputparser.py",
     "parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py",
     "parser-cpmd/cpmdparser/versions/cpmd41/input_data/cpmd_input_tree.pickle",
diff --git a/test/unittests/cpmd_4.1/geo_opt/GEOMETRY b/test/unittests/cpmd_4.1/geo_opt/GEOMETRY
new file mode 100644
index 0000000..8739048
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/GEOMETRY
@@ -0,0 +1,2 @@
+      8.285412756178      7.558904499132      7.558904499132              0.000099666027      0.000000000000      0.000000000000
+      6.832396242085      7.558904499132      7.558904499132             -0.000099666027      0.000000000000      0.000000000000
diff --git a/test/unittests/cpmd_4.1/geo_opt/GEOMETRY.xyz b/test/unittests/cpmd_4.1/geo_opt/GEOMETRY.xyz
new file mode 100644
index 0000000..3d877d0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+       2
+GEOMETRY FILE / created by CPMD
+  H      4.384451613130      4.000000000000      4.000000000000              0.000052740990      0.000000000000      0.000000000000
+  H      3.615548386870      4.000000000000      4.000000000000             -0.000052740990      0.000000000000      0.000000000000
diff --git a/test/unittests/cpmd_4.1/geo_opt/GEO_OPT.xyz b/test/unittests/cpmd_4.1/geo_opt/GEO_OPT.xyz
new file mode 100644
index 0000000..4b1df92
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/GEO_OPT.xyz
@@ -0,0 +1,20 @@
+       2
+       1
+  H      4.371000000000      4.000000000000      4.000000000000
+  H      3.629000000000      4.000000000000      4.000000000000
+       2
+       2
+  H      4.386613267056      4.000000000000      4.000000000000
+  H      3.613386732944      4.000000000000      4.000000000000
+       2
+       3
+  H      4.384560328257      4.000000000000      4.000000000000
+  H      3.615439671743      4.000000000000      4.000000000000
+       2
+       4
+  H      4.384483260689      4.000000000000      4.000000000000
+  H      3.615516739311      4.000000000000      4.000000000000
+       2
+       5
+  H      4.384451613130      4.000000000000      4.000000000000
+  H      3.615548386870      4.000000000000      4.000000000000
diff --git a/test/unittests/cpmd_4.1/geo_opt/HESSIAN b/test/unittests/cpmd_4.1/geo_opt/HESSIAN
new file mode 100644
index 0000000..87abfb9
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/HESSIAN
@@ -0,0 +1,7 @@
+           6
+  0.32162103301424910        2.6424233700674593E-013   3.0211452071429970E-013 -0.32162103301800982       -1.7076247922074472E-013   8.9700778872892222E-014
+   2.6424233700674583E-013   2.1710026863726043E-025   2.4821587770250913E-025  -2.6424233700983574E-013  -1.4029765453914316E-025   7.3697740531939222E-026
+   3.0211452071429965E-013   2.4821587770250913E-025   2.8379109031214153E-025  -3.0211452071783233E-013  -1.6040563044729485E-025   8.4260371788814519E-026
+ -0.32162103301800987       -2.6424233700983574E-013  -3.0211452071783233E-013  0.32162103302177036        1.7076247922274146E-013  -8.9700778873941091E-014
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diff --git a/test/unittests/cpmd_4.1/geo_opt/LATEST b/test/unittests/cpmd_4.1/geo_opt/LATEST
new file mode 100644
index 0000000..478a14b
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                     
+           6
diff --git a/test/unittests/cpmd_4.1/geo_opt/RESTART.1 b/test/unittests/cpmd_4.1/geo_opt/RESTART.1
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HcmV?d00001

diff --git a/test/unittests/cpmd_4.1/geo_opt/input.inp b/test/unittests/cpmd_4.1/geo_opt/input.inp
new file mode 100755
index 0000000..84ed8c1
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/input.inp
@@ -0,0 +1,35 @@
+&INFO
+isolated hydrogen molecule.
+geometry optimization
+&END
+
+&CPMD
+ OPTIMIZE GEOMETRY XYZ
+ CONVERGENCE ORBITALS
+  1.0d-7
+ CONVERGENCE GEOMETRY
+  1.0d-4
+&END
+  
+&SYSTEM
+ SYMMETRY
+  1
+ ANGSTROM
+ CELL
+  8.00 1.0 1.0  0.0  0.0  0.0
+ CUTOFF
+  70.0
+&END 
+
+&DFT
+ FUNCTIONAL LDA
+&END  
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+  2
+ 4.371   4.000   4.000
+ 3.629   4.000   4.000
+&END  
+
diff --git a/test/unittests/cpmd_4.1/geo_opt/output.out b/test/unittests/cpmd_4.1/geo_opt/output.out
new file mode 100644
index 0000000..8aec0bb
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/output.out
@@ -0,0 +1,397 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-15 12:18:48.376
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+               ******  ******    ****  ****  ******
+              *******  *******   **********  *******
+             ***       **   ***  ** **** **  **   ***
+             **        **   ***  **  **  **  **    **
+             **        *******   **      **  **    **
+             ***       ******    **      **  **   ***
+              *******  **        **      **  *******
+               ******  **        **      **  ******
+
+                          VERSION 4.1-rUnversioned directory
+
+                            COPYRIGHT
+                      IBM RESEARCH DIVISION
+                MPI FESTKOERPERFORSCHUNG STUTTGART
+
+                       The CPMD consortium
+                  Home Page: http://www.cpmd.org
+               Mailing List: cpmd-list@cpmd.org
+                     E-mail: cpmd@cpmd.org
+
+
+                  ***  Jun 22 2016 -- 12:41:05  ***
+
+ THE INPUT FILE IS:                                     input.inp
+ THIS JOB RUNS ON:                                      lenovo700
+ THE CURRENT DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/geo_opt
+ THE TEMPORARY DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/geo_opt
+ THE PROCESS ID IS:                                          3514
+ THE JOB WAS SUBMITTED BY:                                  lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule.                                                *
+ * geometry optimization                                                      *
+ ******************************************************************************
+
+ OPTIMIZATION OF IONIC POSITIONS
+
+ USING SEED       123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES:                                    ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS:                             10000 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC:                 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY                     10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY                     10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY     10001 SELF-CONSISTENT STEPS
+ NUMBER OF DISTINCT RESTART FILES:                              1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
+ FICTITIOUS ELECTRON MASS:                               400.0000
+ TIME STEP FOR ELECTRONS:                                  5.0000
+ TIME STEP FOR IONS:                                       5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION:   1.0000E-07
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS                           0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS:                  10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS:                      10
+ FULL ELECTRONIC GRADIENT IS USED
+ CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION:     1.000000E-04
+ GEOMETRY OPTIMIZATION BY GDIIS/BFGS
+   SIZE OF GDIIS MATRIX:                                        5
+GEOMETRY OPTIMIZATION IS SAVED ON FILE GEO_OPT.xyz
+ EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION)
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+    NUMBER OF SPLINE POINTS:                                 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS
+    LDA EXCHANGE:                                            NONE
+    LDA XC THROUGH PADE APPROXIMATION
+    S.GOEDECKER, J.HUTTER, M.TETER PRB 541703 (1996)
+
+ ***     DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ ***************************** ATOMS ****************************
+   NR   TYPE        X(BOHR)        Y(BOHR)        Z(BOHR)     MBL
+    1      H       8.259993       7.558904       7.558904       3
+    2      H       6.857816       7.558904       7.558904       3
+ ****************************************************************
+
+ NUMBER OF STATES:                                              1
+ NUMBER OF ELECTRONS:                                     2.00000
+ CHARGE:                                                  0.00000
+ ELECTRON TEMPERATURE(KELVIN):                            0.00000
+ OCCUPATION
+  2.0
+
+    ============================================================
+    |    Pseudopotential Report     Thu Jan 11 18:21:49 1996   |
+    ------------------------------------------------------------
+    |  Atomic Symbol                   :   H                   |
+    |  Atomic Number                   :   1                   |
+    |  Number of core states           :   0                   |
+    |  Number of valence states        :   1                   |
+    |  Exchange-Correlation Functional :                       |
+    |     Slater exchange :   .6667                            |
+    |     LDA correlation : Ceperley-Alder                     |
+    |  Electron Configuration :   N   L  Occupation            |
+    |                             1   S    1.0000              |
+    |  Full Potential Total Energy     -.445894                |
+    |  Trouiller-Martins normconserving PP                     |
+    |     n    l        rc       energy                        |
+    |     1    S     .5000      -.23366                        |
+    |     2    P     .5000      -.23366                        |
+    |  Number of Mesh Points :   511                           |
+    |  Pseudoatom Total Energy    -.445889                     |
+    ============================================================
+
+ ****************************************************************
+ *   ATOM       MASS   RAGGIO NLCC              PSEUDOPOTENTIAL *
+ *      H     1.0080   1.2000  NO                   S     LOCAL *
+ ****************************************************************
+
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+  NCPU     NGW     NHG  PLANES  GXRAYS  HXRAYS ORBITALS Z-PLANES
+     0   17133  136605      90    1281    5089       1       1
+                G=0 COMPONENT ON PROCESSOR :     0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ ***    loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK                                        1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ ***     rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY:                                           SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.):                                 15.11781
+ CELL DIMENSION:  15.1178  1.0000  1.0000  0.0000  0.0000  0.0000
+ VOLUME(OMEGA IN BOHR^3):                              3455.14726
+ LATTICE VECTOR A1(BOHR):           15.1178     0.0000     0.0000
+ LATTICE VECTOR A2(BOHR):            0.0000    15.1178     0.0000
+ LATTICE VECTOR A3(BOHR):            0.0000     0.0000    15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR):      0.0661     0.0000     0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR):      0.0000     0.0661     0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR):      0.0000     0.0000     0.0661
+ REAL SPACE MESH:                    90           90           90
+ WAVEFUNCTION CUTOFF(RYDBERG):                           70.00000
+ DENSITY CUTOFF(RYDBERG):          (DUAL= 4.00)         280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:             17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:                 136605
+ ****************************************************************
+
+ ***  RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ***    FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ GENERATE ATOMIC BASIS SET
+      H        SLATER ORBITALS
+        1S        ALPHA=   1.0000      OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME:                                0.48 SECONDS
+
+ ***    GMOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ***     PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ ***    ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ATRHO| CHARGE(R-SPACE):    2.000000 (G-SPACE):    2.000000
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  H  8.2600  7.5589  7.5589   0.000E+00  0.000E+00  0.000E+00
+   2  H  6.8578  7.5589  7.5589   0.000E+00  0.000E+00  0.000E+00
+
+ INITIALIZE EMPIRICAL HESSIAN
+                           <<<<< ASSUMED BONDS >>>>>
+    2 <-->  1
+ TOTAL NUMBER OF MOLECULAR STRUCTURES:  1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  H  8.2600  7.5589  7.5589   0.000E+00  0.000E+00  0.000E+00
+   2  H  6.8578  7.5589  7.5589   0.000E+00  0.000E+00  0.000E+00
+ CPU TIME FOR INITIALIZATION                         0.83 SECONDS
+
+
+ ================================================================
+ =                  GEOMETRY OPTIMIZATION                       =
+ ================================================================
+ NFI      GEMAX       CNORM           ETOT        DETOT      TCPU
+ EWALD| SUM IN REAL SPACE OVER                      1* 1* 1 CELLS
+   1  3.816E-02   2.886E-03      -1.096898   -1.097E+00      0.21
+   2  8.628E-03   1.041E-03      -1.130803   -3.391E-02      0.21
+   3  2.736E-03   2.293E-04      -1.132376   -1.572E-03      0.20
+   4  6.115E-04   4.235E-05      -1.132456   -8.056E-05      0.21
+   5  1.532E-04   7.007E-06      -1.132459   -3.315E-06      0.20
+   6  3.895E-05   1.396E-06      -1.132460   -1.338E-07      0.21
+   7  6.288E-06   4.459E-07      -1.132460   -7.717E-09      0.21
+   8  7.941E-07   1.282E-07      -1.132460   -4.283E-10      0.21
+   9  1.237E-07   2.861E-08      -1.132460   -1.992E-11      0.21
+  10  2.278E-08   5.401E-09      -1.132460   -8.606E-13      0.21
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  H  8.2600  7.5589  7.5589  -1.780E-02  8.421E-17  7.760E-17
+   2  H  6.8578  7.5589  7.5589   1.780E-02  1.778E-16  1.682E-16
+ ****************************************************************
+ *** TOTAL STEP NR.    10           GEOMETRY STEP NR.      1  ***
+ *** GNMAX=  1.779860E-02                ETOT=     -1.132460  ***
+ *** GNORM=  1.027603E-02               DETOT=     0.000E+00  ***
+ *** CNSTR=  0.000000E+00                TCPU=          2.07  ***
+ ****************************************************************
+   1  5.012E-03   9.718E-04      -1.131471    9.887E-04      0.25
+   2  4.287E-04   1.613E-04      -1.132846   -1.375E-03      0.25
+   3  1.489E-04   3.429E-05      -1.132883   -3.658E-05      0.24
+   4  3.265E-05   6.786E-06      -1.132885   -1.887E-06      0.22
+   5  7.649E-06   9.659E-07      -1.132885   -9.037E-08      0.20
+   6  1.707E-06   2.336E-07      -1.132885   -2.124E-09      0.20
+   7  3.870E-07   5.941E-08      -1.132885   -9.984E-11      0.21
+   8  7.619E-08   1.498E-08      -1.132885   -5.241E-12      0.24
+   9  2.806E-08   2.950E-09      -1.132885   -1.432E-13      0.22
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  H  8.2895  7.5589  7.5589   2.695E-03  7.970E-17  7.714E-17
+   2  H  6.8283  7.5589  7.5589  -2.695E-03  1.350E-16  1.183E-16
+ ****************************************************************
+ *** TOTAL STEP NR.    19           GEOMETRY STEP NR.      2  ***
+ *** GNMAX=  2.694583E-03 [2.95E-02]     ETOT=     -1.132885  ***
+ *** GNORM=  1.555718E-03               DETOT=    -4.251E-04  ***
+ *** CNSTR=  0.000000E+00                TCPU=          2.02  ***
+ ****************************************************************
+   1  6.188E-04   1.259E-04      -1.132872    1.251E-05      0.14
+   2  6.604E-05   2.142E-05      -1.132895   -2.326E-05      0.14
+   3  2.121E-05   4.085E-06      -1.132896   -6.178E-07      0.14
+   4  5.282E-06   7.354E-07      -1.132896   -2.729E-08      0.14
+   5  1.316E-06   1.026E-07      -1.132896   -1.177E-09      0.14
+   6  3.022E-07   2.511E-08      -1.132896   -2.822E-11      0.15
+   7  4.514E-08   6.465E-09      -1.132896   -1.464E-12      0.16
+   8  6.481E-09   1.550E-09      -1.132896   -7.150E-14      0.14
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  H  8.2856  7.5589  7.5589   2.320E-04  6.810E-17  9.413E-17
+   2  H  6.8322  7.5589  7.5589  -2.320E-04  1.697E-16  1.268E-16
+ ****************************************************************
+ *** TOTAL STEP NR.    27           GEOMETRY STEP NR.      3  ***
+ *** GNMAX=  2.319650E-04 [3.88E-03]     ETOT=     -1.132896  ***
+ *** GNORM=  1.339250E-04               DETOT=    -1.140E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          1.13  ***
+ ****************************************************************
+   1  2.342E-05   4.736E-06      -1.132896   -2.010E-08      0.13
+   2  2.423E-06   8.019E-07      -1.132896   -3.290E-08      0.13
+   3  7.883E-07   1.543E-07      -1.132896   -8.668E-10      0.13
+   4  1.573E-07   2.777E-08      -1.132896   -3.902E-11      0.13
+   5  3.639E-08   3.740E-09      -1.132896   -1.561E-12      0.14
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  H  8.2855  7.5589  7.5589   1.381E-04  1.267E-16  1.019E-16
+   2  H  6.8323  7.5589  7.5589  -1.381E-04  1.620E-16  1.442E-16
+ ****************************************************************
+ *** TOTAL STEP NR.    32           GEOMETRY STEP NR.      4  ***
+ *** GNMAX=  1.381353E-04 [1.46E-04]     ETOT=     -1.132896  ***
+ *** GNORM=  7.975243E-05               DETOT=    -5.391E-08  ***
+ *** CNSTR=  0.000000E+00                TCPU=          0.66  ***
+ ****************************************************************
+   1  9.625E-06   1.945E-06      -1.132896   -8.527E-09      0.13
+   2  9.934E-07   3.289E-07      -1.132896   -5.549E-09      0.14
+   3  3.220E-07   6.333E-08      -1.132896   -1.457E-10      0.14
+   4  7.210E-08   1.115E-08      -1.132896   -6.622E-12      0.13
+   5  1.683E-08   1.567E-09      -1.132896   -4.368E-13      0.14
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     2.0000000000
+    IN R-SPACE =                                     2.0000000000
+
+ (K+E1+L+N+X)           TOTAL ENERGY =           -1.13289611 A.U.
+ (K)                  KINETIC ENERGY =            1.06574787 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =           -0.49247553 A.U.
+ (S)                           ESELF =            0.66490380 A.U.
+ (R)                             ESR =            0.15550684 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -1.06363345 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -0.64253500 A.U.
+
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  H  8.2854  7.5589  7.5589   9.967E-05  9.505E-17  6.575E-17
+   2  H  6.8324  7.5589  7.5589  -9.967E-05  1.824E-16  1.335E-16
+ ****************************************************************
+ *** TOTAL STEP NR.    37           GEOMETRY STEP NR.      5  ***
+ *** GNMAX=  9.966603E-05 [5.98E-05]     ETOT=     -1.132896  ***
+ *** GNORM=  5.754221E-05               DETOT=    -1.423E-08  ***
+ *** CNSTR=  0.000000E+00                TCPU=          0.68  ***
+ ****************************************************************
+ ================================================================
+ =              END OF GEOMETRY OPTIMIZATION                    =
+ ================================================================
+
+
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+ ****************************************************************
+ *                                                              *
+ *                        FINAL RESULTS                         *
+ *                                                              *
+ ****************************************************************
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  H  8.2854  7.5589  7.5589   9.967E-05  9.505E-17  6.575E-17
+   2  H  6.8324  7.5589  7.5589  -9.967E-05  1.824E-16  1.335E-16
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+    MAX. COMPONENT =    1.68333E-08         NORM =    1.56737E-09
+ NUCLEAR GRADIENT:
+    MAX. COMPONENT =    9.96660E-05         NORM =    5.75422E-05
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     2.0000000000
+    IN R-SPACE =                                     2.0000000000
+
+ (K+E1+L+N+X)           TOTAL ENERGY =           -1.13289611 A.U.
+ (K)                  KINETIC ENERGY =            1.06574787 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =           -0.49247553 A.U.
+ (S)                           ESELF =            0.66490380 A.U.
+ (R)                             ESR =            0.15550684 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -1.06363345 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -0.64253500 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ *                                                              *
+ *                            TIMING                            *
+ *                                                              *
+ ****************************************************************
+ SUBROUTINE       CALLS             SELF TIME          TOTAL TIME
+                            AVERAGE   MAXIMUM   AVERAGE   MAXIMUM
+ cpmd                 1        0.01      0.01      7.87      7.87
+ gmopts               1        0.00      0.00      7.40      7.40
+ RGMOPT               1        0.01      0.01      7.40      7.40
+ updwf               37        0.00      0.00      6.56      6.56
+ forcedr             37        0.00      0.00      6.46      6.46
+ forces              37        0.00      0.00      6.46      6.46
+ forces_a            37        0.00      0.00      4.97      4.97
+ rscpot              37        0.00      0.00      4.97      4.97
+ vofrho              38        0.00      0.00      4.32      4.32
+ INVFFTN            115        2.89      2.89      2.89      2.89
+ VOFRHOB             38        0.14      0.14      2.81      2.81
+ FWFFTN              77        1.77      1.77      1.77      1.77
+ vpsi                39        0.17      0.17      1.58      1.58
+ VOFRHOA             38        0.08      0.08      1.51      1.51
+ xcener_new          38        0.12      0.12      1.35      1.35
+ mikeu               38        1.24      1.24      1.24      1.24
+ rhoofr              37        0.22      0.22      0.98      0.98
+ initrun              1        0.00      0.00      0.83      0.83
+ rinitwf              1        0.00      0.00      0.83      0.83
+ ATOMWF               1        0.00      0.00      0.83      0.83
+ ATRHO                1        0.35      0.35      0.39      0.39
+ rinit                1        0.00      0.00      0.25      0.25
+ rggen                1        0.01      0.01      0.25      0.25
+ loadpa               1        0.01      0.01      0.25      0.25
+ ppener              38        0.17      0.17      0.17      0.17
+ EICALC              38        0.10      0.10      0.10      0.10
+ RINFORCE             1        0.00      0.00      0.10      0.10
+ dist_ksmat           1        0.00      0.00      0.10      0.10
+ NUMPW                1        0.10      0.10      0.10      0.10
+ loadpa_b             1        0.10      0.10      0.10      0.10
+ FORMFN               1        0.09      0.09      0.09      0.09
+ loadpa_c             1        0.09      0.09      0.09      0.09
+ odiis               37        0.08      0.08      0.08      0.08
+ loadpa_a             1        0.04      0.04      0.04      0.04
+ potfor               5        0.03      0.03      0.03      0.03
+ forces_b            37        0.01      0.01      0.01      0.01
+ ortho               41        0.00      0.00      0.01      0.01
+ rgs                 41        0.01      0.01      0.01      0.01
+ PUTPS                1        0.01      0.01      0.01      0.01
+ ****************************************************************
+
+       CPU TIME :    0 HOURS  0 MINUTES  7.86 SECONDS
+   ELAPSED TIME :    0 HOURS  0 MINUTES  7.88 SECONDS
+ ***      CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ PROGRAM CPMD ENDED AT:   2016-07-15 12:18:56.253
diff --git a/test/unittests/cpmd_4.1/geo_opt/run.sh b/test/unittests/cpmd_4.1/geo_opt/run.sh
new file mode 100755
index 0000000..222042e
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/run_tests.py b/test/unittests/cpmd_4.1/run_tests.py
index a460ec9..8a8ed73 100644
--- a/test/unittests/cpmd_4.1/run_tests.py
+++ b/test/unittests/cpmd_4.1/run_tests.py
@@ -17,23 +17,6 @@ import numpy as np
 from cpmdparser import CPMDParser
 from nomadcore.unit_conversion.unit_conversion import convert_unit
 
-# Setup the logger so that it doesn't spam messages during tests
-logging.basicConfig(
-    level=logging.DEBUG,
-    format=(
-        '%(filename)s: '
-        '%(levelname)s: '
-        '%(funcName)s(): '
-        '%(lineno)d:\t'
-        '%(message)s'
-    )
-)
-logger = logging.getLogger("nomad")
-logger.setLevel(logging.CRITICAL)
-logging.getLogger("nomadcore.caching_backend").setLevel(logging.CRITICAL)
-logger = logging.getLogger("cpmdparser")
-logger.setLevel(logging.ERROR)
-
 
 #===============================================================================
 def get_results(folder, metainfo_to_keep=None):
@@ -48,7 +31,7 @@ def get_results(folder, metainfo_to_keep=None):
     """
     dirname = os.path.dirname(__file__)
     filename = os.path.join(dirname, folder, "output.out")
-    parser = CPMDParser(filename, None)
+    parser = CPMDParser(filename, None, debug=True, log_level=logging.CRITICAL)
     results = parser.parse()
     return results
 
-- 
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