v3.6.0

• Read/write MDL V3000 files, thus allowing to manipulate SDF files with more than 1000 atoms or bonds.
• Geometrical conditions for atom tuple definition.
• Can also add atoms in specific spatial position and define connectivity accordingly to a matched chemical surrounding.
• Run in low-memory mode: reduced memory requirements by spilling data to disk.
• String replacement in job definitions can handle multiple replacements.
• Improved handling of XTB, CREST, and ORCA jobs
• Optional overwriting of output files.
• Perception with numerical evaluation of parsed data with tuneable formulation.

v3.4.0

• Generate constraints by interpolation
• Expression language syntax (e.g., ${values*param/functions(values)}) available for any numerical input
• Documented fetching of data produced by previous job in the workflow
• 0-based job indexing
• More informative error messages
• Moved minor warnings to devel-level printing

Full Changelog: v3.3.0...v3.4.0

v3.3.0

New capabilities:

• define connectivity for molecular mechanic jobs (XTB).
• generate atom-specific strings based on SMARTS rules.
• run jobs in a loop with iteration-dependent alteration of job details.
• modify geometry by stretching bonds.
• print data made available (i.e., exposed) by jobs.
• expression language with decimal formatting of the result.

Enhancements:

• geometry descriptors are now based on atom tuples.
• create work directory upon job execution, not initialization.
• inFile molecular input takes priority over input inherited from previous jobs
• specify type of constrain irrespective on interatomic connectivity
• specify format of input irrespective on extension
• refined documentation.

Full Changelog: v3.2.0...v3.3.0

v3.2.0

• Run assisted jobs: autonomous reaction to know situations resulting from jobs (task assistJob)
• Includes default situation for xTB geometry optimization jobs
• Search of conformer in presence of dummy atoms
• Definition of conformational degree of freedon by two- or four-atom queries.
• Run any job in a customized work directory different that JVM's user.dir
• Cross-platform REGEX-based file search
• General cleanup

v3.1.0

• Add properties like energy and kind of critical point to the final geometry extracted from a comp chem job.
• Find xTB final geometries even in opt jobs that perform no optimization steps
• Improve measurement of geometrical descriptors
• fix extraction of fragments without SMARTS selection rules

Full Changelog: v3.0.0...v3.1.0

v3.0.0

What's Changed

• Extended functionality on molecular manipulation (atom/bond editing and generation of conformers, constraints, and atom-specific tuples) and job manipulation (serial and parallel runners, evaluation and monitoring).
• CLI with all task-related documentation accessible from "-h" option
• Agnostic write-input-read-output (WIRO) capabilities
• JSON-based definition of ACC jobs and computational chemistry jobs
• Extensive refactoring or core functionality
• Logging from log4j2
• Upgrade to Java>17

Full Changelog: v2.2...v3.0.0

v2.0

• Maven built project
• Multitask-enabled