Started doing the cell parsing, etc.

cp2kparser/engines/atomsengine.py

 import ase.io
 import logging
-import MDAnalysis
 logger = logging.getLogger(__name__)
 
 
@@ -9,39 +8,24 @@ class AtomsEngine(object):
     """Used to parse various different atomic coordinate files.
 
     See the dictionary 'formats' for all the supported formats and a brief
-    explanation.
-
-    Reading is primarily done by ASE or MDAnalysis, but in some cases own
-    implementation had to be made.
-
-    Returns all coordinates as numpy arrays.
+    explanation.Reading is primarily done by ASE or MDAnalysis, but in some cases own
+    implementation is used. Returns all coordinates as numpy arrays.
     """
     formats = {
-        "xyz": "",
-        "cif": "(.cif): Crystallographic Information File",
-        "pdb-cp2k": "(.pdb): Protein Data Bank file written by CP2K, the format is a bit peculiar so a custom implementation is used",
-        "pdb": "(.pdb): Protein Data Bank",
+        "xyz":    "(.xyz): The XYZ file format.",
+        "cif":    "(.cif): Crystallographic Information File",
+        "pdb":    "(.pdb): Protein Data Bank",
+        #"dcd":    "(.dcd): Binary trajectory file format used by CHARMM, NAMD, and X-PLOR.",
     }
 
-    def __init__(self, parser):
-        """
-        Args:
-            cp2k_parser: Instance of a NomadParser or it's subclass. Allows
-            access to e.g. unified file reading methods.
-        """
-        self.parser = parser
-
     def determine_tool(self, format):
         """Determines which tool to use for extracting trajectories in the
         given format.
         """
-        ASE = "ASE"
-        custom = "custom"
         formats = {
-            "xyz": ASE,
-            "cif": ASE,
-            "pdb-cp2k": custom,
-            "pdb": ASE,
+            "xyz": "ASE",
+            "cif": "ASE",
+            "pdb": "ASE",
         }
         result = formats.get(format)
         if result:
@@ -59,15 +43,15 @@ class AtomsEngine(object):
         else:
             return True
 
-    def n_atoms(self, contents, format):
+    def n_atoms(self, file_handle, format):
         """Read the first configuration of the coordinate file to extract the
         number of atoms in it.
         """
-        iterator = self.iread(contents, format)
+        iterator = self.iread(file_handle, format)
         pos = iterator.next()
         return pos.shape[0]
 
-    def iread(self, contents, format, index=0):
+    def iread(self, file_handle, format, index=0):
         """Returns an iterator that goes through the given trajectory file one
         configuration at a time. Good for e.g. streaming the contents to disc as the
         whole file doesn't have to be loaded into memory.
@@ -76,22 +60,35 @@ class AtomsEngine(object):
         if not self.check_format_support(format):
             return
 
+        if file_handle is None:
+            print "NONE"
+
         tool = self.determine_tool(format)
 
+        if tool == "ASE":
+            return self.ase_iread(file_handle, format, index)
+        elif tool == "custom":
+            return self.custom_iread(file_handle, format, index)
+        elif tool == "MDAnalysis":
+            return self.mdanalysis_iread(file_handle, format, index)
+
+    def ase_iread(self, file_handle, format, index):
+        """
+        """
         # After reading the ASE source code, it seems that the ASE iread does
         # actually read the entire file into memory and the yields the
         # configurations from it. Should be checked at some point.
-        if tool == "ASE":
-            iterator = ase.io.iread(contents, format=format)
-            return self.ase_wrapper(iterator)
-        elif tool == "custom":
-            if format == "pdb-cp2k":
-                iterator = self.parser.csvengine.iread(contents, columns=[3, 4, 5], comments=["TITLE", "AUTHOR", "REMARK", "CRYST"], separator="END")
-                return iterator
+        def ase_generator(iterator):
+            """Used to wrap an iterator returned by ase.io.iread so that it returns
+            the positions instead of the ase.Atoms object.
+            """
+            for value in iterator:
+                yield value.get_positions()
+
+        iterator = ase.io.iread(file_handle, format=format)
+        return ase_generator(iterator)
 
-    def ase_wrapper(self, iterator):
-        """Used to wrap an iterator returned by ase.io.iread so that it returns
-        the positions instead of the ase.Atoms object.
+    def custom_iread(self, file_handle, format, index):
+        """
         """
-        for value in iterator:
-            yield value.get_positions()
+        pass

cp2kparser/engines/cp2kinputengine.py

@@ -64,6 +64,9 @@ class CP2KInputEngine(object):
                         path += '/'
                     path += item
 
+                # Mark the section as accessed.
+                self.input_tree.set_section_accessed(path)
+
                 # Save the section parameters
                 if len(parts) > 1:
                     self.input_tree.set_parameter(path, parts[1].strip())

cp2kparser/engines/cp2kinputenginedata/input_tree.py

@@ -5,114 +5,141 @@ because the pickling of these classes is wrong if they are defined in the same
 file which is run in console (module will be then __main__).
 """
 from collections import defaultdict
+import logging
+logger = logging.getLogger(__name__)
 
 
 #===============================================================================
-class Keyword(object):
-    """Information about a keyword in a CP2K calculation.
-    """
-
-    def __init__(self, default_name, default_value):
-        self.value = None
-        self.default_name = default_name
-        self.default_value = default_value
+class Root(object):
 
+    def __init__(self, root_section):
+        self.root_section = root_section
 
-#===============================================================================
-class Section(object):
-    """An input section in a CP2K calculation.
-    """
+    def set_parameter(self, path, value):
+        parameter, section = self.get_parameter_and_section(path)
+        parameter.value = value
 
-    def __init__(self, name):
-        self.name = name
-        self.keywords = defaultdict(list)
-        self.default_keyword = ""
-        self.parameter = None
-        self.sections = defaultdict(list)
+    def set_keyword(self, path, value):
+        keyword, section = self.get_keyword_and_section(path)
+        if keyword and section:
+            keyword.value = value
+        elif section is not None:
+            # print "Saving default keyword at path '{}'".format(path)
+            split_path = path.rsplit("/", 1)
+            keyword = split_path[1]
+            section.default_keyword += keyword + " " + value + "\n"
 
     def get_section(self, path):
         split_path = path.split("/")
-        section = self
+        section = self.root_section
         for part in split_path:
-            section = section.sections.get(part)
-            if section:
-                if len(section) == 1:
-                    section = section[0]
-                else:
-                    # print "The subsection '{}' is repeated. Not yet supported.".format(path)
-                    return None
-            else:
-                # print "Subsection '{}' does not exist in section '{}'".format(path, self.name)
+            section = section.get_subsection(part)
+            if not section:
+                print "Error in getting section at path '{}'.".format(path)
                 return None
         return section
 
-    def get_keyword_object(self, path):
+    def get_keyword_and_section(self, path):
         split_path = path.rsplit("/", 1)
         keyword = split_path[1]
         section_path = split_path[0]
         section = self.get_section(section_path)
-        keyword = section.keywords.get(keyword)
-        if keyword:
-            if len(keyword) == 1:
-                return keyword[0]
-        # print "The keyword in '{}' does not exist or has too many entries.".format(path)
-        return None
+        keyword = section.get_keyword(keyword)
+        if keyword and section:
+            return (keyword, section)
+        elif section:
+            return (None, section)
+        return (None, None)
 
     def get_keyword(self, path):
         """Returns the keyword that is specified by the given path.
         If the keyword has no value set, returns the default value defined in
         the XML.
         """
-        keyword = self.get_keyword_object(path)
+        keyword, section = self.get_keyword_and_section(path)
         if keyword:
             if keyword.value is not None:
                 return keyword.value
             else:
-                return keyword.default_value
+                if section.accessed:
+                    return keyword.default_value
 
     def get_default_keyword(self, path):
         return self.get_section(path).default_keyword
 
-    def set_keyword(self, path, value):
-        keyword = self.get_keyword_object(path)
-        if keyword:
-            keyword.value = value
-        else:
-            # print "Saving default keyword at path '{}'".format(path)
-            split_path = path.rsplit("/", 1)
-            keyword = split_path[1]
-            section_path = split_path[0]
-            section = self.get_section(section_path)
-            section.default_keyword += keyword + " " + value + "\n"
+    def set_section_accessed(self, path):
+        section = self.get_section(path)
+        section.accessed = True
 
     def get_keyword_default(self, path):
-        keyword = self.get_keyword_object(path)
+        keyword, section = self.get_keyword_and_section(path)
         if keyword:
             return keyword.default_value
 
-    def get_parameter_object(self, path):
+    def get_parameter_and_section(self, path):
         section = self.get_section(path)
         parameter = section.parameter
-        if parameter:
-            return parameter
-        else:
-            print "The section parameters object '{}' could not be found.".format(path)
+        return (parameter, section)
 
     def get_parameter(self, path):
-        parameter = self.get_parameter_object(path)
-        return parameter.value
+        parameter, section = self.get_parameter_and_section(path)
+        if parameter:
+            if parameter.value:
+                return parameter.value
+            elif section and section.accessed:
+                return parameter.lone_value
 
-    def set_parameter(self, path, value):
-        parameter = self.get_parameter_object(path)
-        parameter.value = value
 
-    def get_parameter_lone(self, path):
-        parameter = self.get_parameter_object(path)
-        return parameter.lone_value
+    # def get_parameter_lone(self, path):
+        # parameter = self.get_parameter_object(path)
+        # return parameter.lone_value
+
+    # def get_parameter_default(self, path):
+        # parameter = self.get_parameter_object(path)
+        # return parameter.default_value
+
+
+#===============================================================================
+class Keyword(object):
+    """Information about a keyword in a CP2K calculation.
+    """
+
+    def __init__(self, default_name, default_value):
+        self.value = None
+        self.default_name = default_name
+        self.default_value = default_value
+
 
-    def get_parameter_default(self, path):
-        parameter = self.get_parameter_object(path)
-        return parameter.default_value
+#===============================================================================
+class Section(object):
+    """An input section in a CP2K calculation.
+    """
+
+    def __init__(self, name):
+        self.accessed = False
+        self.name = name
+        self.keywords = defaultdict(list)
+        self.default_keyword = ""
+        self.parameter = None
+        self.sections = defaultdict(list)
+
+    def get_keyword(self, name):
+        keyword = self.keywords.get(name)
+        if keyword:
+            if len(keyword) == 1:
+                return keyword[0]
+            else:
+                logger.error("The keyword '{}' in '{}' does not exist or has too many entries.".format(name, self.name))
+
+    def get_subsection(self, name):
+        subsection = self.sections.get(name)
+        if subsection:
+            if len(subsection) == 1:
+                return subsection[0]
+            else:
+                logger.error("The subsection '{}' in '{}' has too many entries.".format(name, self.name))
+        else:
+            logger.error("The subsection '{}' in '{}' does not exist.".format(name, self.name))
 
 
 #===============================================================================

cp2kparser/engines/cp2kinputenginedata/xmlpreparser.py

@@ -85,7 +85,7 @@ def recursive_tree_generation(xml_element):
 # Run main function by default
 if __name__ == "__main__":
     xml_file = open("./cp2k_262/cp2k_input.xml", 'r')
-    object_tree = generate_object_tree(xml_file)
+    object_tree = Root(generate_object_tree(xml_file))
     file_name = "./cp2k_262/cp2k_input_tree.pickle"
     fh = open(file_name, "wb")
     pickle.dump(object_tree, fh, protocol=2)

cp2kparser/engines/csvengine.py

@@ -88,9 +88,7 @@ class CSVEngine(object):
 
         # Start iterating
         configuration = []
-        print contents.name
         for line in contents:  # This actually reads line by line and only keeps the current line in memory
-            print line
 
             # If separator encountered, yield the stored configuration
             if is_separator(line):

cp2kparser/generics/nomadparser.py

@@ -82,6 +82,7 @@ class NomadParser(object):
         self.metainfo_to_keep = None
         self.metainfo_to_skip = None
         self.file_ids = {}
+        self.results = {}
         self.filepaths_wo_id = None
         self.test_mode = test_mode
         self.backend = JsonParseEventsWriterBackend(None, stream)
@@ -178,17 +179,23 @@ class NomadParser(object):
         Checks through the list given by get_supported_quantities and also
         checks the metainfoToSkip parameter given in the JSON input.
         """
-        if name not in self.metainfos:
-            logger.error("The metaname '{}' was not declared on the metainfo file defined in the JSON input.".format(name))
-            return False
         if name not in self.get_supported_quantities():
-            logger.error("The metaname '{}' is not available in this parser version.".format(name))
             return False
         if name in self.metainfo_to_skip:
             logger.error("The metaname '{}' cannot be calculated as it is in the list 'metaInfoToSkip'.".format(name))
             return False
         return True
 
+    def parse(self):
+        """Start parsing the contents.
+        """
+        # Determine which values in metainfo are parseable
+        metainfos = self.metainfos.itervalues()
+        for metainfo in metainfos:
+            name = metainfo["name"]
+            if self.check_quantity_availability(name):
+                self.parse_quantity(name)
+
     def parse_quantity(self, name):
         """Given a unique quantity id (=metaInfo name) which is supported by
         the parser, parses the corresponding quantity (if available), converts
@@ -202,7 +209,8 @@ class NomadParser(object):
         if not available:
             return
 
-        result = self.start_parsing(name)
+        # Get the result by parsing or from cache
+        result = self.get_result_object(name)
 
         if result is not None:
             if isinstance(result, Result):
@@ -215,10 +223,10 @@ class NomadParser(object):
                     self.result_saver(result)
                 # In test mode just return the values directly
                 else:
-                    if result. value is not None:
+                    if result.value is not None:
                         if result.value_iterable is None:
                             return result.value
-                    if result.value_iterable is not None:
+                    elif result.value_iterable is not None:
                         values = []
                         for value in result.value_iterable:
                             values.append(value)
@@ -226,6 +234,15 @@ class NomadParser(object):
                         if values.size != 0:
                             return values
 
+    def get_result_object(self, name):
+        # Check cache
+        result = self.results.get(name)
+        if result is None:
+            result = self.start_parsing(name)
+            if result.cache:
+                self.results[name] = result
+        return result
+
     def result_saver(self, result):
         """Given a result object, saves the results to the backend.
 
@@ -382,9 +399,22 @@ class Result(object):
     The repeatable values can also be given as generator functions. With
     generators you can easily push results from a big data file piece by piece
     to the backend without loading the entire file into memory.
+
+    Attributes:
+        cache: Boolean indicating whether the result should be cached in memory.
+        name: The name of the metainfo corresponding to this result
+        value: The value of the result. Used for storing single results.
+        value_iterable: Iterable object containing multiple results.
+        unit: Unit of the result. Use the Pint units from UnitRegistry. e.g.
+              unit = ureg.newton. Used to automatically convert to SI.
+        dtypstr: The datatype string specified in metainfo.
+        shape: The expected shape of the result specified in metainfo.
+        repeats: A boolean indicating if this value can repeat. Specified in
+                 metainfo.
+
     """
 
-    def __init__(self, meta_name=""):
+    def __init__(self):
         self.name = None
         self.value = None
         self.value_iterable = None
@@ -394,6 +424,7 @@ class Result(object):
         self.dtypestr = None
         self.repeats = None
         self.shape = None
+        self.cache = False
 
 
 #===============================================================================

cp2kparser/implementation/autoparser.py

@@ -14,6 +14,7 @@ def scan_path_for_files(path):
         ".xyz",
         ".cif",
         ".pdb",
+        ".dcd",
     }
     files = {}
     for filename in os.listdir(path):

cp2kparser/implementation/parser.py

@@ -33,7 +33,7 @@ class CP2KParser(NomadParser):
         self.regexengine = RegexEngine(self)
         self.xmlengine = XMLEngine(self)
         self.inputengine = CP2KInputEngine()
-        self.atomsengine = AtomsEngine(self)
+        self.atomsengine = AtomsEngine()
 
         self.version_number = None
         self.implementation = None
@@ -161,7 +161,10 @@ class CP2KParser(NomadParser):
         file_format = self.input_tree.get_keyword("MOTION/PRINT/TRAJECTORY/FORMAT")
         extension = {
             "PDB": "pdb",
-            "XYZ": "xyz"
+            "XYZ": "xyz",
+            "XMOL": "xyz",
+            "ATOMIC": "xyz",
+            "DCD": "dcd",
         }[file_format]
         if path.startswith("="):
             normalized_path = path[1:]
@@ -246,7 +249,6 @@ class CP2KImplementation(object):
     def decode_cp2k_unit(self, unit):
         """Given a CP2K unit name, decode it as Pint unit definition.
         """
-
         map = {
             # Length
             "bohr": ureg.bohr,
@@ -338,9 +340,11 @@ class CP2KImplementation(object):
         return result
 
     def _Q_particle_forces(self):
-        """Return all the forces for every step found.
+        """Return the forces that are controlled by
+        "FORCE_EVAL/PRINT/FORCES/FILENAME". These forces are typicalle printed
+        out during optimization or single point calculation.
 
-        Supports forces printed in the output file or in a single .xyz file.
+        Supports forces printed in the output file or in a single XYZ file.
         """
         result = Result()
         result.unit = ureg.force_au
@@ -396,12 +400,17 @@ class CP2KImplementation(object):
         that must be present for all calculations.
         """
         result = Result()
+        result.cache = True
 
         # Check where the coordinates are specified
         coord_format = self.input_tree.get_keyword("FORCE_EVAL/SUBSYS/TOPOLOGY/COORD_FILE_FORMAT")
+        if not coord_format:
+            coord_format = self.input_tree.get_keyword_default("FORCE_EVAL/SUBSYS/TOPOLOGY/COORD_FILE_FORMAT")
 
         # Check if the unit cell is multiplied programmatically
         multiples = self.input_tree.get_keyword("FORCE_EVAL/SUBSYS/TOPOLOGY/MULTIPLE_UNIT_CELL")
+        if not multiples:
+            multiples = self.input_tree.get_keyword_default("FORCE_EVAL/SUBSYS/TOPOLOGY/MULTIPLE_UNIT_CELL")
         factors = [int(x) for x in multiples.split()]
         factor = np.prod(np.array(factors))
 
@@ -442,17 +451,64 @@ class CP2KImplementation(object):
 
         # Read the trajectory
         traj_file = self.parser.get_file_handle("trajectory")
-        file_format = self.input_tree.get_keyword("MOTION/PRINT/TRAJECTORY/FORMAT")
+        input_file_format = self.input_tree.get_keyword("MOTION/PRINT/TRAJECTORY/FORMAT")
         file_format = {
             "XYZ": "xyz",
-            "PDB": "pdb-cp2k"
-        }[file_format]
-        traj_iter = self.atomsengine.iread(traj_file, format=file_format)
+            "XMOL": "xyz",
+            "PDB": "pdb-cp2k",
+            "ATOMIC": "atomic",
+        }.get(input_file_format)
+
+        if file_format is None:
+            logger.error("Unsupported trajectory file format '{}'.".format(input_file_format))
+
+        # Use a custom implementation for the CP2K specific weird formats
+        if file_format == "pdb-cp2k":
+            traj_iter = self.parser.csvengine.iread(traj_file, columns=[3, 4, 5], comments=["TITLE", "AUTHOR", "REMARK", "CRYST"], separator="END")
+        elif file_format == "atomic":
+            n_atoms = self.parser.get_result_object("particle_number").value
+
+            def atomic_generator():
+                conf = []
+                i = 0
+                for line in traj_file:
+                    line = line.strip()
+                    components = np.array([float(x) for x in line.split()])
+                    conf.append(components)
+                    i += 1
+                    if i == n_atoms:
+                        yield np.array(conf)
+                        conf = []
+                        i = 0
+            traj_iter = atomic_generator()
+        else:
+            traj_iter = self.atomsengine.iread(traj_file, format=file_format)
 
         # Return the iterator
         result.value_iterable = traj_iter
         return result
 
+    def _Q_cell(self):
+
+        # Cell given as three vectors
+        A = self.input_tree.get_keyword("FORCE_EVAL/SUBSYS/CELL/A")
+        B = self.input_tree.get_keyword("FORCE_EVAL/SUBSYS/CELL/B")
+        C = self.input_tree.get_keyword("FORCE_EVAL/SUBSYS/CELL/C")
+
+        if A and B and C:
+            return
+
+        # Cell given as three lengths and three angles
+        ABC = self.input_tree.get_keyword("FORCE_EVAL/SUBSYS/CELL/ABC")
+        abg = self.input_tree.get_keyword("FORCE_EVAL/SUBSYS/CELL/ALPHA_BETA_GAMMA")
+
+        # Cell given in external file
+        cell_format = self.input_tree.get_keyword("FORCE_EVAL/SUBSYS/CELL/CELL_FILE_FORMAT")
+        cell_file = self.input_tree.get_keyword("FORCE_EVAL/SUBSYS/CELL/CELL_FILE_NAME")
+
+        # Multiplication factor
+        factor = self.input_tree.get_keyword("FORCE_EVAL/SUBSYS/CELL/CELL_FILE_NAME")
+
 
 #===============================================================================
 class CP2K_262_Implementation(CP2KImplementation):

cp2kparser/tests/cp2k_2.6.2/run_tests.py

@@ -190,6 +190,26 @@ class TestTrajectory(unittest.TestCase):
         self.assertEqual(n_particles, 2)
         self.assertEqual(n_dim, 3)
 
+    def test_xmol(self):