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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. Running PLAMS
2.3. Master script
2.3.1. Optional arguments
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. External binaries
3.7.1. ADF Suite
3.7.1.1. ADF, BAND and DFTB
3.7.1.2. Other tools: Densf, FCF
3.7.1.3. KF files
3.7.2. Dirac
3.7.2.1. Preparing a calculation
3.7.2.2. Results extraction
3.7.2.3. API
3.8. Molecule
3.8.1. Molecule
3.8.2. Atom
3.8.3. Bond
3.9. Utilities
3.9.1. Periodic Table
3.9.2. Units
4. PLAMS cookbook
4.1. MultiJob
PLAMS
Documentation
/
PLAMS
/
3. Components overview
/
3.7. External binaries
3.7. External binaries
ΒΆ
Currently PLAMS offers interfaces to the following programs:
3.7.1. ADF Suite
3.7.1.1. ADF, BAND and DFTB
3.7.1.1.1. Preparing input
3.7.1.1.2. Special atoms in ADF
3.7.1.1.3. Preparing runscript
3.7.1.1.4. Results extraction
3.7.1.1.5. API
3.7.1.2. Other tools: Densf, FCF
3.7.1.3. KF files
3.7.1.3.1. KFFile
3.7.1.3.2. KFReader
3.7.2. Dirac
3.7.2.1. Preparing a calculation
3.7.2.1.1. Input
3.7.2.1.2. Runscript
3.7.2.2. Results extraction
3.7.2.3. API