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Ams mapping parser (#12)
* Revisions from review * Add initial fhiaims parser * Initial workflow parser classes * Refactor * Use workflow defs * Parse workflow * Parse workflow * Add phononpy * Add wannier90 parser * Initial quantum espresso parser * Linting fix * Initial ams parser * Linting * Add ams test * Fix structlog error
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pyproject.toml

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@@ -124,6 +124,8 @@ where = ["src"]
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[tool.setuptools_scm]
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[project.entry-points.'nomad.plugin']
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ams_parser_entry_point = "nomad_simulation_parsers.parsers:ams_parser_entry_point"
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ams_schema_package_entry_point = "nomad_simulation_parsers.schema_packages:ams_schema_package_entry_point"
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exciting_parser_entry_point = "nomad_simulation_parsers.parsers:exciting_parser_entry_point"
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exciting_schema_package_entry_point = "nomad_simulation_parsers.schema_packages:exciting_schema_package_entry_point"
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fhiaims_parser_entry_point = "nomad_simulation_parsers.parsers:fhiaims_parser_entry_point"

src/nomad_simulation_parsers/parsers/__init__.py

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@@ -30,11 +30,22 @@ def load(self):
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class Wannier90ParserEntryPoint(EntryPoint):
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equal_cell_positions_tolerance: float = Field(
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1e-2,
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description='Tolerance (in angstroms) for the cell positions to be considered'
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description='Tolerance (in angstroms) for the cell positions to be considered '
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'equal.',
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)
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ams_parser_entry_point = EntryPoint(
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name='parsers/ams',
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aliases=['parsers/ams'],
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description='NOMAD parser for AMS.',
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python_package='nomad_simulation_parsers',
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mainfile_contents_re=r'\* +\| +A M S +\| +\*',
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parser_class_name='nomad_simulation_parsers.parsers.ams.parser.AMSParser',
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code_name='AMS',
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code_homepage='https://www.scm.com',
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)
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exciting_parser_entry_point = EntryPoint(
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name='parsers/exciting',
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aliases=['parsers/exciting'],
@@ -53,7 +64,7 @@ class Wannier90ParserEntryPoint(EntryPoint):
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description='NOMAD parser for FHIAIMS.',
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parser_class_name='nomad_simulation_parsers.parsers.fhiaims.parser.FHIAimsParser',
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python_package='nomad_simulation_parsers',
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code_name='phonopy',
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code_name='fhiaims',
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code_homepage='https://aimsclub.fhi-berlin.mpg.de/',
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mainfile_contents_re=r'^(.*\n)*?\s*Invoking FHI-aims \.\.\.',
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)

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