Digichem version 7.4.0 for CentOS-Stream-8

Automated build of Digichem v7.4.0 for the CentOS-Stream-8 system

Bundled with:

digichem-core: 7.3.0
basis_set_exchange: v0.9
cclib: 1.8.1.build
mako: 1.3.3
matplotlib: 3.3.2
openprattle: 1.1.2
pillow: 10.3.0
pyscf: 2.11.0
pysoc: 2.5.0
pyyaml: 6.0.1
rdkit: 2025.09.2
scipy: 1.13.0
urwid: 2.6.11
weasyprint: 62.0

Changes in this version (7.4.0) since 7.3.3

New features:

• [2026-02-02:]: added new asset binaries to install script
• [2026-02-02:]: added new assets to freeze script
• [2026-02-02:]: expanded available Crest definitions to include more xtb methods and solvents
• [2026-02-02:]: CENSO can now write a single combined report from all sub-molecules
• [2026-02-02:]: added calc_output_file_path to CENSO
• [2026-02-02:]: num_cpu and memory are now used in CENSO reports
• [2026-02-02:]: added inital capability to generate reports from CENSO calcs
• [2026-02-01:]: switched some defaults for CENSO
• [2026-02-01:]: CENSO will now use the first available Orca/Turbomole calculation when none are specified
• [2026-02-01:]: Method_target_options now support a class to match against
• [2026-02-01:]: expanded default supported calculation types for CENSO and CREST
• [2026-01-30:]: added active_directory to better keep track of calculation output
• [2026-01-30:]: added initial implementation of multi_molecule to allow some calculations to submit multiple molecules to a single calc
• [2026-01-29:]: added general support for calculation methods spawning multiple children
• [2026-01-29:]: added initial functionality to allow methods to spawn multiple child calcs
• [2026-01-29:]: added result parsing for CENSO
• [2026-01-28:]: CENSO can now take a conformers file from a previous CREST calc
• [2026-01-28:]: added initial support for Censo
• [2026-01-28:]: added get_result() method for CREST
• [2026-01-28:]: added some sensible defaults for crest
• [2026-01-28:]: added Solvation_calculation_mixin to Crest
• [2026-01-28:]: added initial config for Crest
• [2026-01-27:]: added initial support for submitting CREST calculations
• [2026-01-27:]: added better error messages for when a license has expired

Bugfixes:

• [2026-02-02:]: removed synlinks from freeze
• [2026-02-02:]: fixed parsing sub molecules in CENSO with solvent
• [2026-02-02:]: fixe crest methods being duplicates of each other
• [2026-02-02:]: fixed dump_func of Method_target_option
• [2026-02-02:]: fixed some job records not being available because the ID is the 'wrong' type
• [2026-02-02:]: fixed combined censo report getting lost in the scratch dir
• [2026-02-02:]: fixed combined CENSO report not being able to find child reports
• [2026-02-02:]: fixed not being able to find calc output from Turbomole CENSO calcs
• [2026-02-02:]: fixed not passing memory
• [2026-02-02:]: fixed not being able to generate Orca images from a CENSO report
• [2026-02-02:]: fixed using calculation.name instead of calculation.molecule_name
• [2026-02-02:]: added fix for CENSO orca calcs not being able to find calc output
• [2026-02-02:]: fixed not passing xtb_executable as absolute path in CENSO
• [2026-02-01:]: fixed calculation.next no longer being available for multi reports
• [2026-01-30:]: fixed CENSO turbomole solvent method not in lowercase
• [2026-01-30:]: fixed not using lower-case solvent method names in CENSO
• [2026-01-30:]: fixed accessing the 'engine' sup option as an attribute
• [2026-01-30:]: fixed not converting solvent methods for CENSO
• [2026-01-30:]: added missing solvent models from CENSO calcs
• [2026-01-30:]: fixed SLURM submissions using the previous slurm ID as the scratch folder name
• [2026-01-30:]: fixed missing name in si_iter_from_xyz
• [2026-01-30:]: fixed passing next_methods to Digichem_coords instead of prepare
• [2026-01-29:]: fixed not using prepare_from_calculation(s)
• [2026-01-29:]: fixed PySCF correlation basis sets
• [2026-01-29:]: fixed not submitting next calcs in CENSO
• [2026-01-29:]: fixed passing gen3D arg to si_iter_from_xyz
• [2026-01-29:]: fixed output_coords_list not accounting for charge and mult
• [2026-01-29:]: fixed CENSO using the input dir as the working dir
• [2026-01-29:]: fixed not using orca absolute path in CENSO wrapper
• [2026-01-29:]: added fix for method editor crash if it contains program options
• [2026-01-28:]: fixed log file location for CENSO
• [2026-01-28:]: fixed not specifying path to turbomole template include
• [2026-01-28:]: fixed typo on censo sub program definitions
• [2026-01-28:]: fixed wrong paths in Crest program
• [2026-01-28:]: fixed not actually returning anything from crest args()
• [2026-01-28:]: fixed not setting Crest calc class handle
• [2026-01-28:]: fixed invalid escape sequences in Silico_directory
• [2026-01-28:]: fixed nonsense error message for validate_performance

Documentation changes:

• [2026-01-19:]: removed empty pages

Miscellaneous:

• [2026-02-02:]: bumped last modified
• [2026-02-02:]: set version to 7.4.0
• [2026-02-02:]: bumped pre-release to 3
• [2026-02-02:]: bumped pre-release to 2
• [2026-02-02:]: added pypdf to environment.yml
• [2026-02-02:]: bumped version to 7.4.0-pre.1
• [2026-02-02:]: reverted back to 3.9 in github actions
• [2026-02-02:]: added support for either importlib.resources or importlib_resources
• [2026-02-02:]: expanded depends
• [2026-02-02:]: replaced importlib_resources with importlib.resources
• [2026-02-02:]: updated workflows to 3.12
• [2026-01-29:]: renamed optimization to optimisation in CENSO
• [2026-01-28:]: fixed a few typos
• [2026-01-28:]: removed unused code
• [2026-01-28:]: removed old code commets
• [2026-01-27:]: moved solvation options into separate mixin
• [2026-01-27:]: improved available mixin classes for new calculation types
• [2026-01-28:]: bumped version to 7.3.4
• [2026-01-28:]: update last modified
• [2026-01-19:]: update last modified
• [2026-01-19:]: updates dependencies to include sphinx
• [2026-01-14:]: update last modified

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