diff --git a/README.md b/README.md
index 24a80b21a9dd44c2aa5025e0734a726fb95757e1..d83249845cf63e5623acb8ff1173f506ca65d761 100644
--- a/README.md
+++ b/README.md
@@ -1,50 +1,18 @@
-This is the main repository of the [NOMAD](http://nomad-lab.eu) parser for
+This is the main repository of the [NOMAD](https://www.nomad-coe.eu/) parser for
 [CPMD](http://www.cpmd.org/).
 
-# Installation
-This parser is a submodule of the nomad-lab-base repository. Developers within
-the NoMaD project will automatically get a copy of this repository when they
-download and install the base repository.
-
-# Structure
-The scala layer can access the parser functionality through the
-scalainterface.py file, by calling the following command:
-
-```python
-    python scalainterface.py path/to/main/file
-```
-
-This scala interface is separated into it's own file to separate it from the
-rest of the code. Some parsers will have the interface in the same file as the
-parsing code, but I feel that this is a cleaner approach.
-
-The parser is designed to support multiple versions of CPMD with a
-[DRY](https://en.wikipedia.org/wiki/Don%27t_repeat_yourself) approach: The
-initial parser class is based on CPMD v4.1, and other versions will be
-subclassed from it. By sublassing, all the previous functionality will be
-preserved, new functionality can be easily created, and old functionality
-overridden only where necesssary.
-
-
-# Standalone Mode
-The parser is designed to be usable also outside the NoMaD project as a
-separate python package. This standalone python-only mode is primarily for
-people who want to easily access the parser without the need to setup the whole
-"NOMAD Stack". It is also used when running custom unit tests found in the
-folder *cpmd/test/unittests*. Here is an example of the call syntax:
-
+# Example
 ```python
     from cpmdparser import CPMDParser
     import matplotlib.pyplot as mpl
 
-    # 1. Initialize a parser by giving a path to the CPMD output file and a list of
-    # default units
-    path = "path/to/main.file"
+    # 1. Initialize a parser with a set of default units.
     default_units = ["eV"]
-    parser = CPMDParser(path, default_units=default_units)
+    parser = CPMDParser(default_units=default_units)
 
-    # 2. Parse
-    results = parser.parse()
+    # 2. Parse a file
+    path = "path/to/main.file"
+    results = parser.parse(path)
 
     # 3. Query the results with using the id's created specifically for NOMAD.
     scf_energies = results["energy_total_scf_iteration"]
@@ -52,51 +20,31 @@ folder *cpmd/test/unittests*. Here is an example of the call syntax:
     mpl.show()
 ```
 
-To install this standalone version, you need to clone the repositories
-"python-common", "nomad-meta-info", and "parser-cpmd" into the same folder.
-Then install the python-common according to the instructions found in the
-README. After that, you can install this package by running:
+# Installation
+The code is python 2 and python 3 compatible. First download and install
+the nomadcore package:
 
 ```sh
-python setup.py develop --user
+git clone https://gitlab.mpcdf.mpg.de/nomad-lab/python-common.git
+cd python-common
+pip install -r requirements.txt
+pip install -e .
 ```
 
-# Tools and Methods
-This section describes some of the guidelines that are used in the development
-of this parser.
-
-## Documentation
-This parser tries to follow the [google style
-guide](https://google.github.io/styleguide/pyguide.html?showone=Comments#Comments)
-for documenting python code. Documenting makes it much easier to follow the
-logic behind your parser.
+Then download the metainfo definitions to the same folder where the
+'python-common' repository was cloned:
 
-## Testing
-The parsers can become quite complicated and maintaining them without
-systematic testing is impossible. There are general tests that are
-performed automatically in the scala layer for all parsers. This is essential,
-but can only test that the data is outputted in the correct format and
-according to some general rules. These tests cannot verify that the contents
-are correct.
+```sh
+git clone https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info.git
+```
 
-In order to truly test the parser output, regression testing is needed. The
-tests for this parser are located in
-**/cpmd/parser/parser-cpmd/cpmdparser/regtest**. Tests provide one way to test
-each parseable quantity and python has a very good [library for unit
-testing](https://docs.python.org/2/library/unittest.html).  When the parser
-supports a new quantity it is quite fast to create unit tests for it. These
-tests will validate the parsing, and also easily detect bugs that may rise when
-the code is modified in the future.
+Finally download and install the parser:
 
-## Profiling
-The parsers have to be reasonably fast. For some codes there is already
-significant amount of data in the NoMaD repository and the time taken to parse
-it will depend on the performance of the parser. Also each time the parser
-evolves after system deployment, the existing data may have to be reparsed at
-least partially.
+```sh
+git clone https://gitlab.mpcdf.mpg.de/nomad-lab/parser-cp2k.git
+cd parser-cp2k
+pip install -e .
+```
 
-By profiling what functions take the most computational time and memory during
-parsing you can identify the bottlenecks in the parser. There are already
-existing profiling tools such as
-[cProfile](https://docs.python.org/2/library/profile.html#module-cProfile)
-which you can plug into your scripts very easily.
+# Notes
+The parser is based on CPMD 4.1.
diff --git a/parser/parser-cpmd/cpmdparser/parser.py b/parser/parser-cpmd/cpmdparser/parser.py
index 476bedb81259165ce2e3777e05c19fb48b26167a..55f61725a2315a6ade42c8a4a4e56e0931259f96 100644
--- a/parser/parser-cpmd/cpmdparser/parser.py
+++ b/parser/parser-cpmd/cpmdparser/parser.py
@@ -8,14 +8,12 @@ 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
     determines which version of CPMD was used to generate the output and then
@@ -24,8 +22,8 @@ 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, 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 __init__(self, metainfo_to_keep=None, backend=None, default_units=None, metainfo_units=None, debug=True, log_level=logging.ERROR, store=True):
+        super(CPMDParser, self).__init__(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
diff --git a/parser/parser-cpmd/cpmdparser/regtest/README.md b/parser/parser-cpmd/cpmdparser/regtest/README.md
deleted file mode 100644
index 550be2b7a0711f971e5cc927234a6c4b44181aff..0000000000000000000000000000000000000000
--- a/parser/parser-cpmd/cpmdparser/regtest/README.md
+++ /dev/null
@@ -1,6 +0,0 @@
-# Unit tests
-This directory contains unit tests to evaluate the correctness of the parser in
-a systematic way. Ideally each parsed metainfo should have at least one unit
-test, and if the resulting values are predetermined, the available values
-should all be tested individually. Also certain scenarios that should produce a
-parsing error should be tested.
diff --git a/parser/parser-cpmd/cpmdparser/scalainterface.py b/parser/parser-cpmd/cpmdparser/scalainterface.py
index eb0a691fa7f6b3659acc9f138b3c39bb706d501c..b6b4e853c5c4905f4455b4faa37da904f45d9d38 100644
--- a/parser/parser-cpmd/cpmdparser/scalainterface.py
+++ b/parser/parser-cpmd/cpmdparser/scalainterface.py
@@ -13,5 +13,5 @@ if __name__ == "__main__":
 
     # Initialise the parser with the main filename and a JSON backend
     main_file = sys.argv[1]
-    parser = CPMDParser(main_file, backend=JsonParseEventsWriterBackend)
-    parser.parse()
+    parser = CPMDParser(backend=JsonParseEventsWriterBackend)
+    parser.parse(main_file)
diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py
index f151bb29c06ac802e4f1df12249f760aa9430c9e..861480ec77bfafb5c8cebdd39c8feef43b0c0857 100644
--- a/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py
+++ b/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py
@@ -10,7 +10,6 @@ from .inputparser import CPMDInputParser
 logger = logging.getLogger("nomad")
 
 
-#===============================================================================
 class CPMDCommonParser(CommonParser):
     """
     This class is used to store and instantiate common parts of the
diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/geooptparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/geooptparser.py
index 51fb78342fee4de26f06fd68d6994d7893197185..254d2ca31d93b3aaed95b19c9583da154444b7e7 100644
--- a/parser/parser-cpmd/cpmdparser/versions/cpmd41/geooptparser.py
+++ b/parser/parser-cpmd/cpmdparser/versions/cpmd41/geooptparser.py
@@ -8,7 +8,6 @@ import logging
 LOGGER = logging.getLogger("nomad")
 
 
-#===============================================================================
 class CPMDGeoOptParser(MainHierarchicalParser):
     """The main parser class that is called for all run types. Parses the CPMD
     output file.
diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/inputparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/inputparser.py
index 1515b45bb1e5618d55f47c3c28025c7b6c3e91a7..cd4d73aac753d78d34842e642ba3f45eac04b807 100644
--- a/parser/parser-cpmd/cpmdparser/versions/cpmd41/inputparser.py
+++ b/parser/parser-cpmd/cpmdparser/versions/cpmd41/inputparser.py
@@ -7,7 +7,6 @@ from cpmdparser.generic.inputparsing import metainfo_data_prefix, metainfo_secti
 logger = logging.getLogger("nomad")
 
 
-#===============================================================================
 class CPMDInputParser(AbstractBaseParser):
     """Parses the CPMD input file.
     """
diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/mdparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/mdparser.py
index 0890e032d8c9996630f223989a0bb795742ed879..b08a13c216ab0248dd336fa35476f6842aaa1c07 100644
--- a/parser/parser-cpmd/cpmdparser/versions/cpmd41/mdparser.py
+++ b/parser/parser-cpmd/cpmdparser/versions/cpmd41/mdparser.py
@@ -10,7 +10,6 @@ import nomadcore.configurationreading
 LOGGER = logging.getLogger("nomad")
 
 
-#===============================================================================
 class CPMDMDParser(MainHierarchicalParser):
     """The main parser class that is called for all run types. Parses the CPMD
     output file.
diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/propertiesparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/propertiesparser.py
index 61b5f10ff78e501d034c6ccba515f421ecd413b4..f0321b2d16cc2578d7835a70c1dfa09f5ad07d33 100644
--- a/parser/parser-cpmd/cpmdparser/versions/cpmd41/propertiesparser.py
+++ b/parser/parser-cpmd/cpmdparser/versions/cpmd41/propertiesparser.py
@@ -8,7 +8,6 @@ import logging
 LOGGER = logging.getLogger("nomad")
 
 
-#===============================================================================
 class CPMDPropertiesParser(MainHierarchicalParser):
     """The main parser class that is called for all run types. Parses the CPMD
     output file.
diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/vibrationparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/vibrationparser.py
index 93e825c89aa6b1f01267d89f76817da0cd328848..60b71269f7b6feea6a403f124113e01ce9ce66af 100644
--- a/parser/parser-cpmd/cpmdparser/versions/cpmd41/vibrationparser.py
+++ b/parser/parser-cpmd/cpmdparser/versions/cpmd41/vibrationparser.py
@@ -8,7 +8,6 @@ import logging
 LOGGER = logging.getLogger("nomad")
 
 
-#===============================================================================
 class CPMDVibrationParser(MainHierarchicalParser):
     """The main parser class that is called for all run types. Parses the CPMD
     output file.
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/H_CVB_BLYP.psp b/regtests/cpmd_4.1/H_CVB_BLYP.psp
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/H_CVB_BLYP.psp
rename to regtests/cpmd_4.1/H_CVB_BLYP.psp
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/H_MT_LDA.psp b/regtests/cpmd_4.1/H_MT_LDA.psp
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/H_MT_LDA.psp
rename to regtests/cpmd_4.1/H_MT_LDA.psp
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/O_MT_BLYP.psp b/regtests/cpmd_4.1/O_MT_BLYP.psp
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/O_MT_BLYP.psp
rename to regtests/cpmd_4.1/O_MT_BLYP.psp
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rename to regtests/cpmd_4.1/dos/RESTART.1
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rename to regtests/cpmd_4.1/dos/input.inp
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rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/single_point/output.out
rename to regtests/cpmd_4.1/dos/output.out
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/isolated/LATEST b/regtests/cpmd_4.1/periodicity/cluster/LATEST
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/isolated/LATEST
rename to regtests/cpmd_4.1/periodicity/cluster/LATEST
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/cluster/RESTART.1 b/regtests/cpmd_4.1/periodicity/cluster/RESTART.1
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/cluster/RESTART.1
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/cluster/input.inp b/regtests/cpmd_4.1/periodicity/cluster/input.inp
similarity index 100%
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/cluster/output.out b/regtests/cpmd_4.1/periodicity/cluster/output.out
similarity index 100%
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/cluster/run.sh b/regtests/cpmd_4.1/periodicity/cluster/run.sh
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/cluster/run.sh
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/isolated/GEOMETRY b/regtests/cpmd_4.1/periodicity/isolated/GEOMETRY
similarity index 100%
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/isolated/GEOMETRY.xyz b/regtests/cpmd_4.1/periodicity/isolated/GEOMETRY.xyz
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xy/LATEST b/regtests/cpmd_4.1/periodicity/isolated/LATEST
similarity index 100%
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/isolated/RESTART.1 b/regtests/cpmd_4.1/periodicity/isolated/RESTART.1
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/isolated/input.inp b/regtests/cpmd_4.1/periodicity/isolated/input.inp
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/isolated/output.out b/regtests/cpmd_4.1/periodicity/isolated/output.out
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/isolated/run.sh b/regtests/cpmd_4.1/periodicity/isolated/run.sh
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/polymer/GEOMETRY b/regtests/cpmd_4.1/periodicity/polymer/GEOMETRY
similarity index 100%
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/polymer/GEOMETRY.xyz b/regtests/cpmd_4.1/periodicity/polymer/GEOMETRY.xyz
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/polymer/LocalError-0.log b/regtests/cpmd_4.1/periodicity/polymer/LocalError-0.log
similarity index 100%
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/polymer/input.inp b/regtests/cpmd_4.1/periodicity/polymer/input.inp
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/polymer/output.out b/regtests/cpmd_4.1/periodicity/polymer/output.out
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rename to regtests/cpmd_4.1/periodicity/polymer/output.out
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/polymer/run.sh b/regtests/cpmd_4.1/periodicity/polymer/run.sh
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rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/polymer/run.sh
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xy/GEOMETRY b/regtests/cpmd_4.1/periodicity/surface_xy/GEOMETRY
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xy/GEOMETRY.xyz b/regtests/cpmd_4.1/periodicity/surface_xy/GEOMETRY.xyz
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xz/LATEST b/regtests/cpmd_4.1/periodicity/surface_xy/LATEST
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xy/RESTART.1 b/regtests/cpmd_4.1/periodicity/surface_xy/RESTART.1
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xy/input.inp b/regtests/cpmd_4.1/periodicity/surface_xy/input.inp
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xy/output.out b/regtests/cpmd_4.1/periodicity/surface_xy/output.out
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xy/run.sh b/regtests/cpmd_4.1/periodicity/surface_xy/run.sh
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xz/GEOMETRY b/regtests/cpmd_4.1/periodicity/surface_xz/GEOMETRY
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xz/GEOMETRY.xyz b/regtests/cpmd_4.1/periodicity/surface_xz/GEOMETRY.xyz
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/LATEST b/regtests/cpmd_4.1/periodicity/surface_xz/LATEST
similarity index 100%
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xz/RESTART.1 b/regtests/cpmd_4.1/periodicity/surface_xz/RESTART.1
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xz/input.inp b/regtests/cpmd_4.1/periodicity/surface_xz/input.inp
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xz/input.inp
rename to regtests/cpmd_4.1/periodicity/surface_xz/input.inp
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xz/output.out b/regtests/cpmd_4.1/periodicity/surface_xz/output.out
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xz/output.out
rename to regtests/cpmd_4.1/periodicity/surface_xz/output.out
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xz/run.sh b/regtests/cpmd_4.1/periodicity/surface_xz/run.sh
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_xz/run.sh
rename to regtests/cpmd_4.1/periodicity/surface_xz/run.sh
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/GEOMETRY b/regtests/cpmd_4.1/periodicity/surface_yz/GEOMETRY
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/GEOMETRY
rename to regtests/cpmd_4.1/periodicity/surface_yz/GEOMETRY
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/GEOMETRY.xyz b/regtests/cpmd_4.1/periodicity/surface_yz/GEOMETRY.xyz
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rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/GEOMETRY.xyz
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/single_point/LATEST b/regtests/cpmd_4.1/periodicity/surface_yz/LATEST
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/single_point/LATEST
rename to regtests/cpmd_4.1/periodicity/surface_yz/LATEST
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/RESTART.1 b/regtests/cpmd_4.1/periodicity/surface_yz/RESTART.1
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/RESTART.1
rename to regtests/cpmd_4.1/periodicity/surface_yz/RESTART.1
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/input.inp b/regtests/cpmd_4.1/periodicity/surface_yz/input.inp
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/input.inp
rename to regtests/cpmd_4.1/periodicity/surface_yz/input.inp
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/output.out b/regtests/cpmd_4.1/periodicity/surface_yz/output.out
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/output.out
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/run.sh b/regtests/cpmd_4.1/periodicity/surface_yz/run.sh
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/periodicity/surface_yz/run.sh
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/lda/GEOMETRY b/regtests/cpmd_4.1/single_point/GEOMETRY
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/lda/GEOMETRY
rename to regtests/cpmd_4.1/single_point/GEOMETRY
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/lda/GEOMETRY.xyz b/regtests/cpmd_4.1/single_point/GEOMETRY.xyz
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/LATEST b/regtests/cpmd_4.1/single_point/LATEST
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/LATEST
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/lda/RESTART.1 b/regtests/cpmd_4.1/single_point/RESTART.1
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/lda/RESTART.1
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/lda/input.inp b/regtests/cpmd_4.1/single_point/input.inp
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/lda/input.inp
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diff --git a/regtests/cpmd_4.1/single_point/output.out b/regtests/cpmd_4.1/single_point/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..b7fb802822bc95d7164dab1cff250c4b764493de
--- /dev/null
+++ b/regtests/cpmd_4.1/single_point/output.out
@@ -0,0 +1,286 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-04 14:05:06.851   
+ 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/h2
+ THE TEMPORARY DIRECTORY IS: 
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/h2
+ THE PROCESS ID IS:                                         32589
+ THE JOB WAS SUBMITTED BY:                                  lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule.                                                *
+ * single point calculation.                                                  *
+ ******************************************************************************
+
+ SINGLE POINT DENSITY OPTIMIZATION
+
+ 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
+ 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 
+ 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
+
+ ***    WFOPTS| 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
+
+ TIME FOR WAVEFUNCTION INITIALIZATION:               0.83 SECONDS
+ ***    RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ EWALD| SUM IN REAL SPACE OVER                      1* 1* 1 CELLS
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     2.0000000000
+    IN R-SPACE =                                     2.0000000000
+
+ (K+E1+L+N+X)           TOTAL ENERGY =           -1.09689770 A.U.
+ (K)                  KINETIC ENERGY =            0.81247072 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =           -0.48640053 A.U.
+ (S)                           ESELF =            0.66490380 A.U.
+ (R)                             ESR =            0.17302593 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -0.84879440 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -0.57417350 A.U.
+
+ NFI      GEMAX       CNORM           ETOT        DETOT      TCPU
+   1  3.816E-02   2.886E-03      -1.096898    0.000E+00      0.23
+   2  8.628E-03   1.041E-03      -1.130803   -3.391E-02      0.22
+   3  2.736E-03   2.293E-04      -1.132376   -1.572E-03      0.22
+   4  6.115E-04   4.235E-05      -1.132456   -8.056E-05      0.22
+   5  1.532E-04   7.007E-06      -1.132459   -3.315E-06      0.24
+   6  3.895E-05   1.396E-06      -1.132460   -1.338E-07      0.22
+   7  6.288E-06   4.459E-07      -1.132460   -7.717E-09      0.22
+   8  7.941E-07   1.282E-07      -1.132460   -4.283E-10      0.22
+   9  1.237E-07   2.861E-08      -1.132460   -1.992E-11      0.22
+  10  2.278E-08   5.401E-09      -1.132460   -8.606E-13      0.22
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+ ***    RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ ****************************************************************
+ *                                                              *
+ *                        FINAL RESULTS                         *
+ *                                                              *
+ ****************************************************************
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  H  8.2600  7.5589  7.5589   1.780E-02 -1.104E-16 -9.425E-17
+   2  H  6.8578  7.5589  7.5589  -1.780E-02 -1.867E-16 -1.490E-16
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+    MAX. COMPONENT =    1.15980E-08         NORM =    1.11525E-09
+ NUCLEAR GRADIENT:
+    MAX. COMPONENT =    1.77985E-02         NORM =    1.02760E-02
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     2.0000000000
+    IN R-SPACE =                                     2.0000000000
+
+ (K+E1+L+N+X)           TOTAL ENERGY =           -1.13245953 A.U.
+ (K)                  KINETIC ENERGY =            1.09007149 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =           -0.47319176 A.U.
+ (S)                           ESELF =            0.66490380 A.U.
+ (R)                             ESR =            0.17302593 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -1.09902228 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -0.65031699 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ *                                                              *
+ *                            TIMING                            *
+ *                                                              *
+ ****************************************************************
+ SUBROUTINE       CALLS             SELF TIME          TOTAL TIME
+                            AVERAGE   MAXIMUM   AVERAGE   MAXIMUM
+ cpmd                 1        0.00      0.00      3.67      3.67
+ rwfopt               1        0.00      0.00      3.20      3.20
+ updwf               11        0.00      0.00      2.37      2.37
+ forcedr             11        0.00      0.00      2.33      2.33
+ forces              11        0.00      0.00      2.33      2.33
+ forces_a            11        0.00      0.00      1.80      1.80
+ rscpot              11        0.00      0.00      1.80      1.80
+ vofrho              12        0.00      0.00      1.79      1.79
+ VOFRHOB             12        0.04      0.04      1.22      1.22
+ INVFFTN             37        1.12      1.12      1.12      1.12
+ initrun              1        0.00      0.00      0.82      0.82
+ rinitwf              1        0.00      0.00      0.82      0.82
+ ATOMWF               1        0.00      0.00      0.82      0.82
+ FWFFTN              25        0.69      0.69      0.69      0.69
+ xcener_new          12        0.04      0.04      0.67      0.67
+ mikeu               12        0.63      0.63      0.63      0.63
+ vpsi                13        0.06      0.06      0.63      0.63
+ VOFRHOA             12        0.03      0.03      0.57      0.57
+ ATRHO                1        0.35      0.35      0.39      0.39
+ rhoofr              11        0.07      0.07      0.34      0.34
+ rinit                1        0.00      0.00      0.26      0.26
+ rggen                1        0.01      0.01      0.26      0.26
+ loadpa               1        0.01      0.01      0.25      0.25
+ dist_ksmat           1        0.00      0.00      0.11      0.11
+ RINFORCE             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
+ loadpa_c             1        0.10      0.10      0.10      0.10
+ FORMFN               1        0.10      0.10      0.10      0.10
+ ppener              12        0.06      0.06      0.06      0.06
+ loadpa_a             1        0.04      0.04      0.04      0.04
+ EICALC              12        0.04      0.04      0.04      0.04
+ odiis               11        0.04      0.04      0.04      0.04
+ PUTPS                1        0.01      0.01      0.01      0.01
+ forces_b            11        0.00      0.00      0.01      0.01
+ potfor               1        0.01      0.01      0.01      0.01
+ fftprp               1        0.00      0.00      0.00      0.00
+ ****************************************************************
+
+       CPU TIME :    0 HOURS  0 MINUTES  3.67 SECONDS     
+   ELAPSED TIME :    0 HOURS  0 MINUTES  3.67 SECONDS     
+ ***      CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ PROGRAM CPMD ENDED AT:   2016-07-04 14:05:10.523   
diff --git a/regtests/cpmd_4.1/single_point/run.sh b/regtests/cpmd_4.1/single_point/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..222042e49aa219ad6e922865b7797f786e068428
--- /dev/null
+++ b/regtests/cpmd_4.1/single_point/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/GEOMETRY b/regtests/cpmd_4.1/xc_functional/b1lyp/GEOMETRY
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/GEOMETRY
rename to regtests/cpmd_4.1/xc_functional/b1lyp/GEOMETRY
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/GEOMETRY.xyz b/regtests/cpmd_4.1/xc_functional/b1lyp/GEOMETRY.xyz
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/GEOMETRY.xyz
rename to regtests/cpmd_4.1/xc_functional/b1lyp/GEOMETRY.xyz
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b3lyp/LATEST b/regtests/cpmd_4.1/xc_functional/b1lyp/LATEST
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b3lyp/LATEST
rename to regtests/cpmd_4.1/xc_functional/b1lyp/LATEST
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/RESTART.1 b/regtests/cpmd_4.1/xc_functional/b1lyp/RESTART.1
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/RESTART.1
rename to regtests/cpmd_4.1/xc_functional/b1lyp/RESTART.1
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/input.inp b/regtests/cpmd_4.1/xc_functional/b1lyp/input.inp
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/input.inp
rename to regtests/cpmd_4.1/xc_functional/b1lyp/input.inp
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/output.out b/regtests/cpmd_4.1/xc_functional/b1lyp/output.out
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/output.out
rename to regtests/cpmd_4.1/xc_functional/b1lyp/output.out
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/run.sh b/regtests/cpmd_4.1/xc_functional/b1lyp/run.sh
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b1lyp/run.sh
rename to regtests/cpmd_4.1/xc_functional/b1lyp/run.sh
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b3lyp/GEOMETRY b/regtests/cpmd_4.1/xc_functional/b3lyp/GEOMETRY
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b3lyp/GEOMETRY
rename to regtests/cpmd_4.1/xc_functional/b3lyp/GEOMETRY
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b3lyp/GEOMETRY.xyz b/regtests/cpmd_4.1/xc_functional/b3lyp/GEOMETRY.xyz
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b3lyp/GEOMETRY.xyz
rename to regtests/cpmd_4.1/xc_functional/b3lyp/GEOMETRY.xyz
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/blyp/LATEST b/regtests/cpmd_4.1/xc_functional/b3lyp/LATEST
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/blyp/LATEST
rename to regtests/cpmd_4.1/xc_functional/b3lyp/LATEST
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b3lyp/RESTART.1 b/regtests/cpmd_4.1/xc_functional/b3lyp/RESTART.1
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b3lyp/RESTART.1
rename to regtests/cpmd_4.1/xc_functional/b3lyp/RESTART.1
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b3lyp/input.inp b/regtests/cpmd_4.1/xc_functional/b3lyp/input.inp
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b3lyp/input.inp
rename to regtests/cpmd_4.1/xc_functional/b3lyp/input.inp
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b3lyp/output.out b/regtests/cpmd_4.1/xc_functional/b3lyp/output.out
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b3lyp/output.out
rename to regtests/cpmd_4.1/xc_functional/b3lyp/output.out
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b3lyp/run.sh b/regtests/cpmd_4.1/xc_functional/b3lyp/run.sh
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/b3lyp/run.sh
rename to regtests/cpmd_4.1/xc_functional/b3lyp/run.sh
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/blyp/GEOMETRY b/regtests/cpmd_4.1/xc_functional/blyp/GEOMETRY
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/blyp/GEOMETRY
rename to regtests/cpmd_4.1/xc_functional/blyp/GEOMETRY
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/blyp/GEOMETRY.xyz b/regtests/cpmd_4.1/xc_functional/blyp/GEOMETRY.xyz
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/blyp/GEOMETRY.xyz
rename to regtests/cpmd_4.1/xc_functional/blyp/GEOMETRY.xyz
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/bp/LATEST b/regtests/cpmd_4.1/xc_functional/blyp/LATEST
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/bp/LATEST
rename to regtests/cpmd_4.1/xc_functional/blyp/LATEST
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/blyp/RESTART.1 b/regtests/cpmd_4.1/xc_functional/blyp/RESTART.1
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/blyp/RESTART.1
rename to regtests/cpmd_4.1/xc_functional/blyp/RESTART.1
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/blyp/input.inp b/regtests/cpmd_4.1/xc_functional/blyp/input.inp
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/blyp/input.inp
rename to regtests/cpmd_4.1/xc_functional/blyp/input.inp
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/blyp/output.out b/regtests/cpmd_4.1/xc_functional/blyp/output.out
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/blyp/output.out
rename to regtests/cpmd_4.1/xc_functional/blyp/output.out
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/blyp/run.sh b/regtests/cpmd_4.1/xc_functional/blyp/run.sh
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/blyp/run.sh
rename to regtests/cpmd_4.1/xc_functional/blyp/run.sh
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/bp/GEOMETRY b/regtests/cpmd_4.1/xc_functional/bp/GEOMETRY
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/bp/GEOMETRY
rename to regtests/cpmd_4.1/xc_functional/bp/GEOMETRY
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/bp/GEOMETRY.xyz b/regtests/cpmd_4.1/xc_functional/bp/GEOMETRY.xyz
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/bp/GEOMETRY.xyz
rename to regtests/cpmd_4.1/xc_functional/bp/GEOMETRY.xyz
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/hcth/LATEST b/regtests/cpmd_4.1/xc_functional/bp/LATEST
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/hcth/LATEST
rename to regtests/cpmd_4.1/xc_functional/bp/LATEST
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/bp/RESTART.1 b/regtests/cpmd_4.1/xc_functional/bp/RESTART.1
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/bp/RESTART.1
rename to regtests/cpmd_4.1/xc_functional/bp/RESTART.1
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/bp/input.inp b/regtests/cpmd_4.1/xc_functional/bp/input.inp
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/bp/input.inp
rename to regtests/cpmd_4.1/xc_functional/bp/input.inp
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/bp/output.out b/regtests/cpmd_4.1/xc_functional/bp/output.out
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/bp/output.out
rename to regtests/cpmd_4.1/xc_functional/bp/output.out
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/bp/run.sh b/regtests/cpmd_4.1/xc_functional/bp/run.sh
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/bp/run.sh
rename to regtests/cpmd_4.1/xc_functional/bp/run.sh
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/hcth/GEOMETRY b/regtests/cpmd_4.1/xc_functional/hcth/GEOMETRY
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/hcth/GEOMETRY
rename to regtests/cpmd_4.1/xc_functional/hcth/GEOMETRY
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/hcth/GEOMETRY.xyz b/regtests/cpmd_4.1/xc_functional/hcth/GEOMETRY.xyz
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/hcth/GEOMETRY.xyz
rename to regtests/cpmd_4.1/xc_functional/hcth/GEOMETRY.xyz
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/hse06/LATEST b/regtests/cpmd_4.1/xc_functional/hcth/LATEST
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/hse06/LATEST
rename to regtests/cpmd_4.1/xc_functional/hcth/LATEST
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/hcth/RESTART.1 b/regtests/cpmd_4.1/xc_functional/hcth/RESTART.1
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/hcth/RESTART.1
rename to regtests/cpmd_4.1/xc_functional/hcth/RESTART.1
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/hcth/input.inp b/regtests/cpmd_4.1/xc_functional/hcth/input.inp
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/hcth/input.inp
rename to regtests/cpmd_4.1/xc_functional/hcth/input.inp
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/hcth/output.out b/regtests/cpmd_4.1/xc_functional/hcth/output.out
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/hcth/output.out
rename to regtests/cpmd_4.1/xc_functional/hcth/output.out
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diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/hse06/run.sh b/regtests/cpmd_4.1/xc_functional/hse06/run.sh
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diff --git a/regtests/cpmd_4.1/xc_functional/lda/GEOMETRY b/regtests/cpmd_4.1/xc_functional/lda/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..4fc346d8d03ee55cc5ed943b11eb14af91be77a4
--- /dev/null
+++ b/regtests/cpmd_4.1/xc_functional/lda/GEOMETRY
@@ -0,0 +1,2 @@
+      8.259992891426      7.558904499132      7.558904499132              0.017798524379     -0.000000000000     -0.000000000000
+      6.857816106837      7.558904499132      7.558904499132             -0.017798524379     -0.000000000000     -0.000000000000
diff --git a/regtests/cpmd_4.1/xc_functional/lda/GEOMETRY.xyz b/regtests/cpmd_4.1/xc_functional/lda/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b13c48d0b6644a53a06502a83cea74fb0265e4e1
--- /dev/null
+++ b/regtests/cpmd_4.1/xc_functional/lda/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+       2
+GEOMETRY FILE / created by CPMD
+  H      4.371000000000      4.000000000000      4.000000000000              0.009418573488     -0.000000000000     -0.000000000000
+  H      3.629000000000      4.000000000000      4.000000000000             -0.009418573488     -0.000000000000     -0.000000000000
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/olyp/LATEST b/regtests/cpmd_4.1/xc_functional/lda/LATEST
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/olyp/LATEST
rename to regtests/cpmd_4.1/xc_functional/lda/LATEST
diff --git a/regtests/cpmd_4.1/xc_functional/lda/RESTART.1 b/regtests/cpmd_4.1/xc_functional/lda/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..88b00a1a01f06fe6a5955b36cc01256a544cf1ce
Binary files /dev/null and b/regtests/cpmd_4.1/xc_functional/lda/RESTART.1 differ
diff --git a/regtests/cpmd_4.1/xc_functional/lda/input.inp b/regtests/cpmd_4.1/xc_functional/lda/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..c1b5c8a868f3b0aec8910af9399c6bfabec9fa3d
--- /dev/null
+++ b/regtests/cpmd_4.1/xc_functional/lda/input.inp
@@ -0,0 +1,35 @@
+&INFO
+isolated hydrogen molecule.
+single point calculation.
+&END
+
+&CPMD
+ OPTIMIZE WAVEFUNCTION
+ CONVERGENCE ORBITALS
+  1.0d-7
+ CENTER MOLECULE ON
+ PRINT FORCES ON
+&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  
+
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rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/tpss/RESTART.1
rename to regtests/cpmd_4.1/xc_functional/tpss/RESTART.1
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/tpss/input.inp b/regtests/cpmd_4.1/xc_functional/tpss/input.inp
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/tpss/input.inp
rename to regtests/cpmd_4.1/xc_functional/tpss/input.inp
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/tpss/output.out b/regtests/cpmd_4.1/xc_functional/tpss/output.out
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/tpss/output.out
rename to regtests/cpmd_4.1/xc_functional/tpss/output.out
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/tpss/run.sh b/regtests/cpmd_4.1/xc_functional/tpss/run.sh
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/tpss/run.sh
rename to regtests/cpmd_4.1/xc_functional/tpss/run.sh
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/x3lyp/GEOMETRY b/regtests/cpmd_4.1/xc_functional/x3lyp/GEOMETRY
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/x3lyp/GEOMETRY
rename to regtests/cpmd_4.1/xc_functional/x3lyp/GEOMETRY
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/x3lyp/GEOMETRY.xyz b/regtests/cpmd_4.1/xc_functional/x3lyp/GEOMETRY.xyz
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/x3lyp/GEOMETRY.xyz
rename to regtests/cpmd_4.1/xc_functional/x3lyp/GEOMETRY.xyz
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/LATEST b/regtests/cpmd_4.1/xc_functional/x3lyp/LATEST
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/LATEST
rename to regtests/cpmd_4.1/xc_functional/x3lyp/LATEST
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/x3lyp/RESTART.1 b/regtests/cpmd_4.1/xc_functional/x3lyp/RESTART.1
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/x3lyp/RESTART.1
rename to regtests/cpmd_4.1/xc_functional/x3lyp/RESTART.1
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/x3lyp/input.inp b/regtests/cpmd_4.1/xc_functional/x3lyp/input.inp
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/x3lyp/input.inp
rename to regtests/cpmd_4.1/xc_functional/x3lyp/input.inp
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/x3lyp/output.out b/regtests/cpmd_4.1/xc_functional/x3lyp/output.out
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/x3lyp/output.out
rename to regtests/cpmd_4.1/xc_functional/x3lyp/output.out
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/x3lyp/run.sh b/regtests/cpmd_4.1/xc_functional/x3lyp/run.sh
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/x3lyp/run.sh
rename to regtests/cpmd_4.1/xc_functional/x3lyp/run.sh
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/GEOMETRY b/regtests/cpmd_4.1/xc_functional/xlyp/GEOMETRY
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/GEOMETRY
rename to regtests/cpmd_4.1/xc_functional/xlyp/GEOMETRY
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/GEOMETRY.xyz b/regtests/cpmd_4.1/xc_functional/xlyp/GEOMETRY.xyz
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/GEOMETRY.xyz
rename to regtests/cpmd_4.1/xc_functional/xlyp/GEOMETRY.xyz
diff --git a/regtests/cpmd_4.1/xc_functional/xlyp/LATEST b/regtests/cpmd_4.1/xc_functional/xlyp/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..0e4449210602fd9c3a45bd3bc780cd67ad8721b0
--- /dev/null
+++ b/regtests/cpmd_4.1/xc_functional/xlyp/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                     
+           1
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/RESTART.1 b/regtests/cpmd_4.1/xc_functional/xlyp/RESTART.1
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/RESTART.1
rename to regtests/cpmd_4.1/xc_functional/xlyp/RESTART.1
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/input.inp b/regtests/cpmd_4.1/xc_functional/xlyp/input.inp
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/input.inp
rename to regtests/cpmd_4.1/xc_functional/xlyp/input.inp
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/output.out b/regtests/cpmd_4.1/xc_functional/xlyp/output.out
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/output.out
rename to regtests/cpmd_4.1/xc_functional/xlyp/output.out
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/run.sh b/regtests/cpmd_4.1/xc_functional/xlyp/run.sh
similarity index 100%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/xc_functional/xlyp/run.sh
rename to regtests/cpmd_4.1/xc_functional/xlyp/run.sh
diff --git a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/run_tests.py b/regtests/regtests.py
similarity index 90%
rename from parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/run_tests.py
rename to regtests/regtests.py
index 09a9a1ce3d4a7ec5a0733bf635ca0f04de4814ad..4377cab28b1d32105a7cd7a8b0ef8aa4e046960b 100644
--- a/parser/parser-cpmd/cpmdparser/regtest/cpmd_4.1/run_tests.py
+++ b/regtests/regtests.py
@@ -18,42 +18,32 @@ from cpmdparser import CPMDParser
 from nomadcore.unit_conversion.unit_conversion import convert_unit
 
 
-#===============================================================================
-def get_results(folder, metainfo_to_keep=None):
-    """Get the given result from the calculation in the given folder by using
-    the Analyzer in the nomadtoolkit package. Tries to optimize the parsing by
-    giving the metainfo_to_keep argument.
+def get_result(folder, metaname=None):
+    """Get the results from the calculation in the given folder. By default goes through different
 
     Args:
         folder: The folder relative to the directory of this script where the
             parsed calculation resides.
-        metaname: The quantity to extract.
+        metaname(str): Optional quantity to return. If not specified, returns
+            the full dictionary of results.
     """
     dirname = os.path.dirname(__file__)
-    filename = os.path.join(dirname, folder, "output.out")
-    parser = CPMDParser(filename, None, debug=True, log_level=logging.WARNING)
-    results = parser.parse()
-    return results
+    filename = os.path.join("cpmd_{}".format(VERSION), dirname, folder, "output.out")
+    parser = CPMDParser(None, debug=True, log_level=logging.CRITICAL)
+    results = parser.parse(filename)
 
-
-#===============================================================================
-def get_result(folder, metaname, optimize=True):
-    if optimize:
-        results = get_results(folder, None)
+    if metaname is None:
+        return results
     else:
-        results = get_results(folder)
-    result = results[metaname]
-    return result
+        return results[metaname]
 
 
-#===============================================================================
 class TestInputParser(unittest.TestCase):
     """Tests that the parser can handle single-point calculations.
     """
-
     @classmethod
     def setUpClass(cls):
-        cls.results = get_results("single_point", "section_run")
+        cls.results = get_result("single_point")
         # cls.results.print_summary()
 
     def test_x_cpmd_input_functional(self):
@@ -76,14 +66,12 @@ class TestInputParser(unittest.TestCase):
         self.results["x_cpmd_section_input_CPMD.OPTIMIZE_WAVEFUNCTION"]
 
 
-#===============================================================================
 class TestSinglePoint(unittest.TestCase):
     """Tests that the parser can handle single-point calculations.
     """
-
     @classmethod
     def setUpClass(cls):
-        cls.results = get_results("single_point", "section_run")
+        cls.results = get_result("single_point")
         # cls.results.print_summary()
 
     def test_program_name(self):
@@ -239,12 +227,12 @@ class TestSinglePoint(unittest.TestCase):
         # self.assertEqual(multiplicity, 1)
 
 
-#===============================================================================
 class TestGeoOpt(unittest.TestCase):
-
+    """Geometry optimization tests.
+    """
     @classmethod
     def setUpClass(cls):
-        cls.results = get_results("geo_opt/bfgs", "section_run")
+        cls.results = get_result("geo_opt/bfgs")
 
     def test_program_name(self):
         result = self.results["program_name"]
@@ -351,12 +339,12 @@ class TestGeoOpt(unittest.TestCase):
         self.assertTrue(np.array_equal(result, expected_result))
 
 
-#===============================================================================
 class TestMD(unittest.TestCase):
-
+    """Moleculer dynamics tests.
+    """
     @classmethod
     def setUpClass(cls):
-        cls.results = get_results("md/nve", "section_run")
+        cls.results = get_result("md/nve")
         cls.temp = convert_unit(
             np.array([
                 110.096,
@@ -546,11 +534,11 @@ class TestMD(unittest.TestCase):
         self.assertTrue(np.allclose(result[1], expected_result[1], rtol=0, atol=0.0001))
 
 
-#===============================================================================
 class TestMDTrajFormats(unittest.TestCase):
-
+    """Tests for different MD trajectory formats.
+    """
     def test_dcd(self):
-        results = get_results("md/dcd", "section_run")
+        results = get_result("md/dcd")
         positions = results["atom_positions"]
         expected_start = convert_unit(
             np.array([
@@ -570,7 +558,7 @@ class TestMDTrajFormats(unittest.TestCase):
         self.assertTrue(np.allclose(positions[-1, :], expected_end, rtol=0, atol=0.0000001e-11))
 
     def test_xyz(self):
-        results = get_results("md/xyz", "section_run")
+        results = get_result("md/xyz")
         positions = results["atom_positions"]
         expected_start = convert_unit(
             np.array([
@@ -590,7 +578,7 @@ class TestMDTrajFormats(unittest.TestCase):
         self.assertTrue(np.allclose(positions[-1, :], expected_end, rtol=0, atol=0.00001e-11))
 
     def test_trajectory(self):
-        results = get_results("md/trajectory", "section_run")
+        results = get_result("md/trajectory")
         positions = results["atom_positions"]
         expected_start = convert_unit(
             np.array([
@@ -610,7 +598,7 @@ class TestMDTrajFormats(unittest.TestCase):
         self.assertTrue(np.allclose(positions[-1, :], expected_end, rtol=0, atol=0.00001e-11))
 
     def test_ftrajectory(self):
-        results = get_results("md/ftrajectory", "section_run")
+        results = get_result("md/ftrajectory")
         positions = results["atom_positions"]
         expected_start = convert_unit(
             np.array([
@@ -630,7 +618,6 @@ class TestMDTrajFormats(unittest.TestCase):
         self.assertTrue(np.allclose(positions[-1, :], expected_end, rtol=0, atol=0.00001e-11))
 
 
-#===============================================================================
 class TestMDPrintSettings(unittest.TestCase):
     """Test that the print settings are interpreted corrrectly.
     """
@@ -640,7 +627,7 @@ class TestMDPrintSettings(unittest.TestCase):
         TRAJEC.xyz/dcd file exists can the trajectory be read, because it is
         not affected by range.
         """
-        results = get_results("md/range", "section_run")
+        results = get_result("md/range")
         results["atom_positions"]
         with self.assertRaises(LookupError):
             results["atom_velocities"]
@@ -648,7 +635,7 @@ class TestMDPrintSettings(unittest.TestCase):
             results["atom_forces"]
 
     def test_sample(self):
-        results = get_results("md/sample", "section_run")
+        results = get_result("md/sample")
 
         # Seet that the pos, vel and forces are associated with the correct scc
         sccs = results["section_single_configuration_calculation"]
@@ -671,51 +658,48 @@ class TestMDPrintSettings(unittest.TestCase):
                 self.assertEqual(forces, None)
 
 
-#===============================================================================
 class TestPeriodicity(unittest.TestCase):
     """Test the parsing of cell periodicity.
     """
     def test_bulk(self):
-        results = get_results("periodicity/bulk")
+        results = get_result("periodicity/bulk")
         periodicity = results["configuration_periodic_dimensions"]
         self.assertTrue(np.array_equal(periodicity, np.array([True, True, True])))
 
     def test_cluster(self):
-        results = get_results("periodicity/cluster")
+        results = get_result("periodicity/cluster")
         periodicity = results["configuration_periodic_dimensions"]
         self.assertTrue(np.array_equal(periodicity, np.array([False, False, False])))
 
     def test_isolated(self):
-        results = get_results("periodicity/isolated")
+        results = get_result("periodicity/isolated")
         periodicity = results["configuration_periodic_dimensions"]
         self.assertTrue(np.array_equal(periodicity, np.array([False, False, False])))
 
     def test_polymer(self):
-        results = get_results("periodicity/polymer")
+        results = get_result("periodicity/polymer")
         periodicity = results["configuration_periodic_dimensions"]
         self.assertTrue(np.array_equal(periodicity, np.array([True, False, False])))
 
     def test_surface_xy(self):
-        results = get_results("periodicity/surface_xy")
+        results = get_result("periodicity/surface_xy")
         periodicity = results["configuration_periodic_dimensions"]
         self.assertTrue(np.array_equal(periodicity, np.array([True, True, False])))
 
     def test_surface_xz(self):
-        results = get_results("periodicity/surface_xz")
+        results = get_result("periodicity/surface_xz")
         periodicity = results["configuration_periodic_dimensions"]
         self.assertTrue(np.array_equal(periodicity, np.array([True, False, True])))
 
     def test_surface_yz(self):
-        results = get_results("periodicity/surface_yz")
+        results = get_result("periodicity/surface_yz")
         periodicity = results["configuration_periodic_dimensions"]
         self.assertTrue(np.array_equal(periodicity, np.array([False, True, True])))
 
 
-#===============================================================================
 class TestXCFunctional(unittest.TestCase):
     """Tests that the XC functionals can be properly parsed.
     """
-
     def test_lda(self):
         xc = get_result("xc_functional/lda", "XC_functional")
         self.assertEqual(xc, "1*LDA_XC_TETER93")
@@ -777,7 +761,6 @@ class TestXCFunctional(unittest.TestCase):
         self.assertEqual(xc, "1*HYB_GGA_XC_HSE06")
 
 
-# #===============================================================================
 # class TestSCFConvergence(unittest.TestCase):
     # """Tests whether the convergence status and number of SCF step can be
     # parsed correctly.
@@ -792,7 +775,6 @@ class TestXCFunctional(unittest.TestCase):
         # self.assertFalse(result)
 
 
-# # ===============================================================================
 # class TestGeoOptTrajFormats(unittest.TestCase):
 
     # def test_xyz(self):
@@ -848,7 +830,6 @@ class TestXCFunctional(unittest.TestCase):
         # self.assertEqual(frames, 7)
 
 
-# #===============================================================================
 # class TestGeoOptOptimizers(unittest.TestCase):
 
     # def test_bfgs(self):
@@ -860,7 +841,6 @@ class TestXCFunctional(unittest.TestCase):
         # self.assertEqual(result, "bfgs")
 
 
-# #===============================================================================
 # class TestGeoOptTrajectory(unittest.TestCase):
 
     # def test_each_and_add_last(self):
@@ -927,9 +907,7 @@ class TestXCFunctional(unittest.TestCase):
             # i_conf += 1
 
 
-# #===============================================================================
 # class TestMDEnsembles(unittest.TestCase):
-
     # @classmethod
     # def setUpClass(cls):
         # cls.pressure = convert_unit(
@@ -1006,16 +984,18 @@ class TestXCFunctional(unittest.TestCase):
         # self.assertTrue(np.array_equal(expected_cell_end, simulation_cell[-1,:,:]))
 
 
-#===============================================================================
 if __name__ == '__main__':
-    suites = []
-    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSinglePoint))
-    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOpt))
-    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestInputParser))
-    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMD))
-    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMDTrajFormats))
-    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMDPrintSettings))
-    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestPeriodicity))
-    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestXCFunctional))
-    alltests = unittest.TestSuite(suites)
-    unittest.TextTestRunner(verbosity=0).run(alltests)
+
+    VERSIONS = ["4.1"]
+    for VERSION in VERSIONS:
+        suites = []
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSinglePoint))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOpt))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestInputParser))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMD))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMDTrajFormats))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMDPrintSettings))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestPeriodicity))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestXCFunctional))
+        alltests = unittest.TestSuite(suites)
+        unittest.TextTestRunner(verbosity=0).run(alltests)