Change Log

v0.8.8

  1. Fix setup.py.

v0.8.5

  1. Refactoring to support pymatgen 3.1.4.

v0.8.2

  1. Made auto_npar optional for double relaxation VASP run.

v0.8.1

  1. Misc bug fixes (minor).

v0.8.0

  1. Major refactoring of Custodian to introdce Validators, which are effectively post-Job checking mechanisms that do not perform error correction.
  2. Backwards incompatibility BadVasprunXMLHandler is now a validator, which must be separately imported to be used.

3. Miscellaneous cleanup of Py3k fixes. v0.7.6 —— 1. Custodian is now Python 3 compatible and uses the latest versions of

pymatgen and monty.

v0.7.5

  1. Major Custodian now exits with RuntimeError when max_errors or unrecoverable_error is encountered.
  2. Added BadVasprunXMLHandler.

v0.7.4

  1. auto_npar option in VaspJob now properly handles Hessian calculations.
  2. WalltimeHandler now supports termination at electronic step (David Waroquiers).
  3. Improved handling of BRMIX fixes.

v0.7.3

  1. Improved backwards compatibility for WallTimeHandler.
  2. Improvements to VaspErrorHandler. No longer catches spurious BRMIX error messages when NELECT is specified in INCAR, and pricel and rot_mat errors are now fixed with symmetry precision and gamma centered KPOINTS instead.
  3. Improved Qchem error handler (Xiaohui Qu).

v0.7.2

  1. Improved WalltimeHandler (PBSWalltimeHandler is a subset and is now deprecated).
  2. New monty required version (>= 0.2.2).

v0.7.1

  1. Much improved qchem error handling (Xiaohui Qu).
  2. New Monty required version (>= 0.2.0).

v0.7.0

  1. **Backwards incompatible with v0.6.3. Refactoring to move commonly used Python utility functions to Monty package, which is now a depedency for custodian.
  2. Custodian now requires pymatgen >= 2.9.0 for VASP, Qchem and Nwchem jobs and handlers.
  3. converge_kpoints script now has increment mode.
  4. ErrorHandlers now have a new API, where the class variables “is_monitor” and “is_terminating” are provided to indicate if a particular handler runs in the background during a Job and whether a handler should terminate the job. Some errors may not be critical or may need to wait for some other event to terminate a job. For example, a particular error may require a flag to be set to request a job to terminate gracefully once it finishes its current task. The handler to set the flag should not terminate the job.

0.6.3

  1. Added buffer time option in PBSWalltimeHandler.
  2. Improved Qchem jobs and handlers (Xiaohui Qu).
  3. Vastly improved API docs.

0.6.2

  1. Bug fix release to support sub dirs in run folder when using scratch.
  2. Improve handling of walltime in PBSWalltimeHander.

0.6.1

  1. Bug fix release to address minor issue with checkpointing.
  2. Checkpointing is now turned off by default.

0.6.0

  1. Checkpointing implemented for Custodian. Custodian can now checkpoint all files in the current working directory after every successful job. If the job is resubmitted, it will restore files and start from the last checkpoint. Particularly useful for multi-job runs.
  2. Added PBSWalltimeHandler to handle wall times for PBS Vasp Jobs.
  3. Qchem error handlers and jobs.

0.5.0

  1. Added scratch_dir option to Custodian class as well as run_vasp and run_nwchem scripts. Many supercomputing clusters have a scratch space which have significantly faster IO. This option provides a transparent way to specify the jobs to be performed in the scratch. Especially useful for jobs which have significant file IO.

0.4.5

  1. Fix gzip of output.

0.4.3

  1. Added handling for ZBRENT error for VASP.
  2. Minor refactoring to consolidate backup and gzip directory methods.

0.4.2

  1. Rudimentary support for Nwchem error handling (by Shyue Ping Ong).
  2. Improved VASP error handling (by Steve Dacek and Will Richards).

0.4.1

  1. Added hanlding of PRICEL error in VASP.
  2. Speed and robustness improvements.
  3. BRIONS error now handled by changing ISYM.

0.4.0

  1. Many VASP handlers are now consolidated into a single VaspErrorHandler.
  2. Many more fixes for VASP runs, including the “TOO FEW BANDS”, “TRIPLE PRODUCT”, “DENTET” and “BRIONS” errors.
  3. VaspJob now includes the auto_npar and auto_gamma options, which automatically optimizes the NPAR setting to be sqrt(number of cores) as per the VASP recommendation for DFT runs and tries to search for a gamma-only compiled version of VASP for gamma 1x1x1 runs.

0.3.5

  1. Bug fix for incorrect shift error handler in VASP.
  2. More robust fix for unconverged VASP runs (switching from ALGO fast to normal).
  3. Expanded documentation.

0.3.4

  1. Added support for handlers that perform monitor a job as it is progressing and terminates it if necessary. Useful for correcting errors that come up by do not cause immediate job failures.

0.3.2

  1. Important bug fix for VaspJob and converge_kpoints script.

0.3.0

  1. Major update to custodian API. Custodian now perform more comprehensive logging in a file called custodian.json, which logs all jobs and corrections performed.

Version 0.2.6

  1. Bug fix for run_vasp script for static runs.

Version 0.2.5

  1. run_vasp script that now provides flexible specification of vasp runs.
  2. Vastly improved error handling for VASP runs.
  3. Improved logging system for custodian.
  4. Improved API for custodian return types during run.
  5. First stable release.

Version 0.2.4

  1. Bug fixes for aflow style runs assimilation.