From a1a132f1cc8189747bc775b70c44d3c9fa88606f Mon Sep 17 00:00:00 2001
From: "Fernandez Vilanova, Lucas" <lucas.fernandez@empa.ch>
Date: Mon, 2 Sep 2024 13:59:04 +0000
Subject: [PATCH] parser for inversion

---
 aiida_flexpart/calculations/collect_sens.py |  2 +-
 aiida_flexpart/calculations/inversion.py    |  2 +-
 aiida_flexpart/parsers/inversion.py         | 60 +++++++++++++++++++++
 pyproject.toml                              |  3 +-
 4 files changed, 64 insertions(+), 3 deletions(-)
 create mode 100644 aiida_flexpart/parsers/inversion.py

diff --git a/aiida_flexpart/calculations/collect_sens.py b/aiida_flexpart/calculations/collect_sens.py
index 84b0f33..44a56cc 100644
--- a/aiida_flexpart/calculations/collect_sens.py
+++ b/aiida_flexpart/calculations/collect_sens.py
@@ -31,7 +31,7 @@ def define(cls, spec):
         spec.input('metadata.options.custom_scheduler_commands', valid_type=str, default='')
         spec.input('metadata.options.withmpi', valid_type=bool, default=False)
         spec.input('metadata.options.output_filename', valid_type=str, default='aiida.out', required=True)
-        #spec.input('metadata.options.parser_name', valid_type=str, default='collect.sens')
+        #spec.input('metadata.options.parser_name', valid_type=str, default='collect.sensitivities')
 
         #Inputs
         spec.input_namespace('remote', valid_type=orm.RemoteStashFolderData, required=True)
diff --git a/aiida_flexpart/calculations/inversion.py b/aiida_flexpart/calculations/inversion.py
index 33d6032..47a7da5 100644
--- a/aiida_flexpart/calculations/inversion.py
+++ b/aiida_flexpart/calculations/inversion.py
@@ -21,7 +21,7 @@ def define(cls, spec):
         spec.input('metadata.options.custom_scheduler_commands', valid_type=str, default='')
         spec.input('metadata.options.withmpi', valid_type=bool, default=False)
         spec.input('metadata.options.output_filename', valid_type=str, default='aiida.out', required=True)
-        #spec.input('metadata.options.parser_name', valid_type=str, default='collect.sens')
+        spec.input('metadata.options.parser_name', valid_type=str, default='inversion.calc')
 
         #Inputs
         spec.input_namespace('remotes', valid_type = NetCDF, required=True)
diff --git a/aiida_flexpart/parsers/inversion.py b/aiida_flexpart/parsers/inversion.py
new file mode 100644
index 0000000..d5b1a55
--- /dev/null
+++ b/aiida_flexpart/parsers/inversion.py
@@ -0,0 +1,60 @@
+# -*- coding: utf-8 -*-
+"""
+Parsers provided by aiida_flexpart.
+
+Register parsers via the "aiida.parsers" entry point in setup.json.
+"""
+from aiida.engine import ExitCode
+from aiida.parsers.parser import Parser
+from aiida.plugins import CalculationFactory
+from aiida.common import exceptions
+from aiida.orm import SinglefileData
+
+InversionCalculation = CalculationFactory('inversion.calc')
+
+
+class InvesrionParser(Parser):
+    """
+    Parser class for parsing output of calculation.
+    """
+    def __init__(self, node):
+        """
+        Initialize Parser instance
+
+        Checks that the ProcessNode being passed was produced by a FlexpartCalculation.
+
+        :param node: ProcessNode of calculation
+        :param type node: :class:`aiida.orm.ProcessNode`
+        """
+        super().__init__(node)
+        if not issubclass(node.process_class, InversionCalculation):
+            raise exceptions.ParsingError('Can only parse FlexpartCalculation')
+
+    def parse(self, **kwargs):
+        """
+        Parse outputs, store results in database.
+
+        :returns: an exit code, if parsing fails (or nothing if parsing succeeds)
+        """
+        output_filename = self.node.get_option('output_filename')
+
+        # Check that folder content is as expected
+        files_retrieved = self.retrieved.list_object_names()
+        files_expected = [output_filename]
+        # Note: set(A) <= set(B) checks whether A is a subset of B
+        if not set(files_expected) <= set(files_retrieved):
+            self.logger.error("Found files '{}', expected to find '{}'".format(
+                files_retrieved, files_expected))
+            return self.exit_codes.ERROR_MISSING_OUTPUT_FILES
+
+        # add output file
+        self.logger.info(f"Parsing '{output_filename}'")
+        with self.retrieved.open(output_filename, 'r') as handle:
+            content = handle.read()
+            output_node = SinglefileData(file=handle)
+            if 'CONGRATULATIONS' not in content:
+                self.out('output_file', output_node)
+                return ExitCode(1)
+
+        self.out('output_file', output_node)
+        return ExitCode(0)
diff --git a/pyproject.toml b/pyproject.toml
index 18c7e13..c2f050f 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -66,7 +66,8 @@ docs = [
 "flexpart.cosmo" = "aiida_flexpart.parsers.flexpart_cosmo:FlexpartCosmoParser"
 "flexpart.ifs" = "aiida_flexpart.parsers.flexpart_ifs:FlexpartIfsParser"
 "flexpart.post" = "aiida_flexpart.parsers.flexpart_post:FlexpartPostParser"
-"collect.sens" = "aiida_flexpart.parsers.collect_sens:CollectSensParser"
+"collect.sensitivities" = "aiida_flexpart.parsers.collect_sens:CollectSensParser"
+"inversion.calc" = "aiida_flexpart.parsers.inversion:InvesrionParser"
 
 [project.entry-points."aiida.workflows"]
 "flexpart.multi_dates" = "aiida_flexpart.workflows.multi_dates_workflow:FlexpartMultipleDatesWorkflow"