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atomate2

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atomate2

User Guide

Introduction
Installation
Running Workflows
Using atomate2 with FireWorks
Codes
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- VASP

Reference

API reference
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- atomate2.amset
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  - atomate2.amset.files
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  - atomate2.amset.jobs
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    - AmsetMaker
  - atomate2.amset.run
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  - atomate2.amset.schemas
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- atomate2.common
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  - atomate2.common.analysis
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    - atomate2.common.analysis.elastic
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      - get_default_strain_states
  - atomate2.common.files
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  - atomate2.common.flows
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    - atomate2.common.flows.defect
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    - atomate2.common.flows.elastic
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      - BaseElasticMaker
      - TYPE_CHECKING
    - atomate2.common.flows.electrode
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      - ElectrodeInsertionMaker
      - TYPE_CHECKING
    - atomate2.common.flows.eos
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      - CommonEosMaker
      - TYPE_CHECKING
    - atomate2.common.flows.phonons
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  - atomate2.common.jobs
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    - atomate2.common.jobs.defect
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    - atomate2.common.jobs.elastic
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    - atomate2.common.jobs.electrode
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    - atomate2.common.jobs.eos
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    - atomate2.common.jobs.phonons
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    - atomate2.common.jobs.utils
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  - atomate2.common.powerups
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  - atomate2.common.schemas
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    - atomate2.common.schemas.cclib
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      - cclib_calculate
      - TaskDocument
    - atomate2.common.schemas.defects
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    - atomate2.common.schemas.elastic
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    - atomate2.common.schemas.phonons
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  - atomate2.common.utils
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- atomate2.lobster
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  - atomate2.lobster.files
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  - atomate2.lobster.jobs
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  - atomate2.lobster.run
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  - atomate2.lobster.schemas
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- atomate2.settings
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  - Atomate2Settings
- atomate2.utils
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  - atomate2.utils.datetime
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    - datetime_str
  - atomate2.utils.file_client
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  - atomate2.utils.log
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    - initialize_logger
  - atomate2.utils.path
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- atomate2.vasp
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  - atomate2.vasp.builders
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    - atomate2.vasp.builders.elastic
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      - ElasticBuilder
      - TYPE_CHECKING
  - atomate2.vasp.drones
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    - VaspDrone
  - atomate2.vasp.files
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  - atomate2.vasp.flows
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    - atomate2.vasp.flows.amset
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    - atomate2.vasp.flows.core
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    - atomate2.vasp.flows.defect
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    - atomate2.vasp.flows.elastic
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      - ElasticMaker
      - TYPE_CHECKING
    - atomate2.vasp.flows.electrode
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      - ElectrodeInsertionMaker
      - TYPE_CHECKING
    - atomate2.vasp.flows.elph
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    - atomate2.vasp.flows.eos
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    - atomate2.vasp.flows.lobster
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      - TYPE_CHECKING
      - VaspLobsterMaker
    - atomate2.vasp.flows.matpes
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      - MatPesStaticFlowMaker
      - TYPE_CHECKING
    - atomate2.vasp.flows.md
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      - MultiMDMaker
      - TYPE_CHECKING
    - atomate2.vasp.flows.mp
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    - atomate2.vasp.flows.phonons
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      - PhononMaker
      - TYPE_CHECKING
  - atomate2.vasp.jobs
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    - atomate2.vasp.jobs.amset
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    - atomate2.vasp.jobs.base
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    - atomate2.vasp.jobs.core
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    - atomate2.vasp.jobs.defect
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      - calculate_finite_diff
    - atomate2.vasp.jobs.elastic
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      - ElasticRelaxMaker
      - TYPE_CHECKING
    - atomate2.vasp.jobs.elph
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    - atomate2.vasp.jobs.eos
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    - atomate2.vasp.jobs.lobster
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    - atomate2.vasp.jobs.matpes
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    - atomate2.vasp.jobs.md
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    - atomate2.vasp.jobs.mp
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    - atomate2.vasp.jobs.phonons
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      - PhononDisplacementMaker
  - atomate2.vasp.powerups
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  - atomate2.vasp.run
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  - atomate2.vasp.schemas
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    - atomate2.vasp.schemas.defect
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      - FiniteDifferenceDocument
    - atomate2.vasp.schemas.elph
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      - ElectronPhononRenormalisationDoc
      - RawElectronicData
    - atomate2.vasp.schemas.md
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      - MultiMDOutput
  - atomate2.vasp.sets
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    - atomate2.vasp.sets.base
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    - atomate2.vasp.sets.core
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    - atomate2.vasp.sets.defect
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    - atomate2.vasp.sets.eos
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    - atomate2.vasp.sets.matpes
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    - atomate2.vasp.sets.mp
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Developer Guide

Developer Installation
How to develop a new atomate2 workflow
Writing VASP Tests

About

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Contributors
Contributing to atomate2
License

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atomate2.settings#

Settings for atomate2.

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Atomate2Settings

Settings for atomate2.

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