nomad-parser-plugins-workflow 1.0__py3-none-any.whl

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Files changed (58) hide show
  1. nomad_parser_plugins_workflow-1.0.dist-info/LICENSE +202 -0
  2. nomad_parser_plugins_workflow-1.0.dist-info/METADATA +319 -0
  3. nomad_parser_plugins_workflow-1.0.dist-info/RECORD +58 -0
  4. nomad_parser_plugins_workflow-1.0.dist-info/WHEEL +5 -0
  5. nomad_parser_plugins_workflow-1.0.dist-info/entry_points.txt +11 -0
  6. nomad_parser_plugins_workflow-1.0.dist-info/top_level.txt +1 -0
  7. workflowparsers/__init__.py +314 -0
  8. workflowparsers/aflow/__init__.py +19 -0
  9. workflowparsers/aflow/__main__.py +31 -0
  10. workflowparsers/aflow/metainfo/__init__.py +19 -0
  11. workflowparsers/aflow/metainfo/aflow.py +1240 -0
  12. workflowparsers/aflow/parser.py +741 -0
  13. workflowparsers/asr/__init__.py +19 -0
  14. workflowparsers/asr/__main__.py +31 -0
  15. workflowparsers/asr/metainfo/__init__.py +19 -0
  16. workflowparsers/asr/metainfo/asr.py +306 -0
  17. workflowparsers/asr/parser.py +266 -0
  18. workflowparsers/atomate/__init__.py +19 -0
  19. workflowparsers/atomate/__main__.py +31 -0
  20. workflowparsers/atomate/metainfo/__init__.py +19 -0
  21. workflowparsers/atomate/metainfo/atomate.py +395 -0
  22. workflowparsers/atomate/parser.py +357 -0
  23. workflowparsers/elastic/__init__.py +19 -0
  24. workflowparsers/elastic/__main__.py +31 -0
  25. workflowparsers/elastic/metainfo/__init__.py +19 -0
  26. workflowparsers/elastic/metainfo/elastic.py +364 -0
  27. workflowparsers/elastic/parser.py +798 -0
  28. workflowparsers/fhivibes/__init__.py +19 -0
  29. workflowparsers/fhivibes/__main__.py +31 -0
  30. workflowparsers/fhivibes/metainfo/__init__.py +19 -0
  31. workflowparsers/fhivibes/metainfo/fhi_vibes.py +898 -0
  32. workflowparsers/fhivibes/parser.py +566 -0
  33. workflowparsers/lobster/__init__.py +19 -0
  34. workflowparsers/lobster/__main__.py +31 -0
  35. workflowparsers/lobster/metainfo/__init__.py +19 -0
  36. workflowparsers/lobster/metainfo/lobster.py +446 -0
  37. workflowparsers/lobster/parser.py +618 -0
  38. workflowparsers/phonopy/__init__.py +19 -0
  39. workflowparsers/phonopy/__main__.py +31 -0
  40. workflowparsers/phonopy/calculator.py +260 -0
  41. workflowparsers/phonopy/metainfo/__init__.py +19 -0
  42. workflowparsers/phonopy/metainfo/phonopy.py +83 -0
  43. workflowparsers/phonopy/parser.py +583 -0
  44. workflowparsers/quantum_espresso_epw/__init__.py +19 -0
  45. workflowparsers/quantum_espresso_epw/__main__.py +31 -0
  46. workflowparsers/quantum_espresso_epw/metainfo/__init__.py +19 -0
  47. workflowparsers/quantum_espresso_epw/metainfo/quantum_espresso_epw.py +579 -0
  48. workflowparsers/quantum_espresso_epw/parser.py +583 -0
  49. workflowparsers/quantum_espresso_phonon/__init__.py +19 -0
  50. workflowparsers/quantum_espresso_phonon/__main__.py +31 -0
  51. workflowparsers/quantum_espresso_phonon/metainfo/__init__.py +19 -0
  52. workflowparsers/quantum_espresso_phonon/metainfo/quantum_espresso_phonon.py +389 -0
  53. workflowparsers/quantum_espresso_phonon/parser.py +483 -0
  54. workflowparsers/quantum_espresso_xspectra/__init__.py +19 -0
  55. workflowparsers/quantum_espresso_xspectra/__main__.py +31 -0
  56. workflowparsers/quantum_espresso_xspectra/metainfo/__init__.py +19 -0
  57. workflowparsers/quantum_espresso_xspectra/metainfo/quantum_espresso_xspectra.py +290 -0
  58. workflowparsers/quantum_espresso_xspectra/parser.py +586 -0
@@ -0,0 +1,19 @@
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+ #
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+ # Copyright The NOMAD Authors.
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+ #
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+ # This file is part of NOMAD.
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+ # See https://nomad-lab.eu for further info.
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+ #
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+ # Licensed under the Apache License, Version 2.0 (the "License");
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+ # you may not use this file except in compliance with the License.
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+ # You may obtain a copy of the License at
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+ #
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+ # http://www.apache.org/licenses/LICENSE-2.0
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+ #
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+ # Unless required by applicable law or agreed to in writing, software
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+ # distributed under the License is distributed on an "AS IS" BASIS,
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+ # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
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+ # See the License for the specific language governing permissions and
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+ # limitations under the License.
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+ #
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+ from .parser import FHIVibesParser
@@ -0,0 +1,31 @@
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+ #
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+ # Copyright The NOMAD Authors.
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+ #
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+ # This file is part of NOMAD.
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+ # See https://nomad-lab.eu for further info.
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+ #
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+ # Licensed under the Apache License, Version 2.0 (the "License");
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+ # you may not use this file except in compliance with the License.
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+ # You may obtain a copy of the License at
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+ #
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+ # http://www.apache.org/licenses/LICENSE-2.0
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+ #
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+ # Unless required by applicable law or agreed to in writing, software
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+ # distributed under the License is distributed on an "AS IS" BASIS,
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+ # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
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+ # See the License for the specific language governing permissions and
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+ # limitations under the License.
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+ #
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+ import sys
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+ import json
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+ import logging
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+
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+ from nomad.utils import configure_logging
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+ from nomad.datamodel import EntryArchive
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+ from workflowparsers.fhivibes import FHIVibesParser
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+
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+ if __name__ == '__main__':
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+ configure_logging(console_log_level=logging.DEBUG)
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+ archive = EntryArchive()
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+ FHIVibesParser().parse(sys.argv[1], archive, logging)
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+ json.dump(archive.m_to_dict(), sys.stdout, indent=2)
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+ #
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+ # Copyright The NOMAD Authors.
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+ #
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+ # This file is part of NOMAD.
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+ # See https://nomad-lab.eu for further info.
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+ #
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+ # Licensed under the Apache License, Version 2.0 (the "License");
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+ # you may not use this file except in compliance with the License.
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+ # You may obtain a copy of the License at
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+ #
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+ # http://www.apache.org/licenses/LICENSE-2.0
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+ #
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+ # Unless required by applicable law or agreed to in writing, software
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+ # distributed under the License is distributed on an "AS IS" BASIS,
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+ # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
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+ # See the License for the specific language governing permissions and
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+ # limitations under the License.
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+ #
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+ from . import fhi_vibes