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1. Introduction
1.1. What is PLAMS
1.2. What can be done with PLAMS
1.3. Simple example
1.4. What PLAMS is
not
1.5. About this documentation
2. Getting started
2.1. Library contents
2.2. Installing PLAMS
2.3. Running PLAMS
2.4. Defaults file
2.5. Master script
2.5.1. Working folder location
2.5.2. Passing variables
2.5.3. Importing past jobs
2.5.4. Restarting failed script
2.5.5. Multiple input scripts
3. Components overview
3.1. Settings
3.1.1. Tree-like structure
3.1.2. Dot notation
3.1.3. Global settings
3.1.4. API
3.2. Jobs
3.2.1. Preparing a job
3.2.1.1. Contents of job’s settings
3.2.1.2. Default settings
3.2.2. Running a job
3.2.2.1. Name conflicts
3.2.2.2. Prerun and postrun methods
3.2.2.3. Preview mode
3.2.3. Job API
3.2.4. Single jobs
3.2.4.1. Subclassing SingleJob
3.2.5. Multijobs
3.2.5.1. Using MultiJob
3.3. Results
3.3.1. Files in the job folder
3.3.2. Synchronization of parallel job executions
3.3.2.1. Examples
3.3.3. Cleaning job folder
3.3.3.1. Cleaning for multijobs
3.3.4. API
3.4. Job runners
3.4.1. Local job runner
3.4.2. Remote job runner
3.5. Job manager
3.5.1. Rerun prevention
3.5.2. Pickling
3.5.3. Restarting crashed scripts
3.5.4. API
3.6. Public functions
3.6.1. Logging
3.6.2. Binding decorators
3.7. Molecule
3.7.1. Molecule
3.7.2. Atom
3.7.3. Bond
3.8. Utilities
3.8.1. Periodic Table
3.8.2. Units
3.8.3. Geometry tools
4. Interfaces
4.1. ADF Suite
4.1.1. ADF, BAND and DFTB
4.1.1.1. Preparing input
4.1.1.2. Special atoms in ADF
4.1.1.3. Preparing runscript
4.1.1.4. Results extraction
4.1.1.5. API
4.1.2. Other tools: Densf, FCF
4.1.3. KF files
4.1.3.1. KFFile
4.1.3.2. KFReader
4.2. MOPAC
4.2.1. Preparing input
4.2.2. API
4.3. Dirac
4.3.1. Preparing a calculation
4.3.1.1. Input
4.3.1.2. Runscript
4.3.2. Results extraction
4.3.3. API
PLAMS
Documentation
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PLAMS
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4. Interfaces
4. Interfaces
ΒΆ
Currently PLAMS offers interfaces to the following programs:
4.1. ADF Suite
4.1.1. ADF, BAND and DFTB
4.1.1.1. Preparing input
4.1.1.2. Special atoms in ADF
4.1.1.3. Preparing runscript
4.1.1.4. Results extraction
4.1.1.5. API
4.1.2. Other tools: Densf, FCF
4.1.3. KF files
4.1.3.1. KFFile
4.1.3.2. KFReader
4.2. MOPAC
4.2.1. Preparing input
4.2.2. API
4.3. Dirac
4.3.1. Preparing a calculation
4.3.1.1. Input
4.3.1.2. Runscript
4.3.2. Results extraction
4.3.3. API