Digichem version 8.1.0-pre.1 for Debian-Stretch

Automated build of Digichem v8.1.0-pre.1 for the Debian-Stretch system

Bundled with:

digilib: 8.1.1-pre.1
basis_set_exchange: v0.9
cclib: 1.8.1.build
mako: 1.3.5
matplotlib: 3.9.2
openprattle: 1.2.0
pillow: 10.4.0
pyscf: 2.13.1
pysoc: 2.5.0
pyyaml: 6.0.2
rdkit: 2025.03.5
scipy: 1.13.1
urwid: 2.6.15
weasyprint: 62.3

Changes in this version (8.1.0-pre.1) since 8.0.0

New features:

• [%as:]: added in-core/out-core ('-rw') option for std2
• [%as:]: added support for configurables index
• [%as:]: allowed no limit on method part endpoint
• [%as:]: added ID to method part end point
• [%as:]: added method endpoints to get programs/destinations matching a class name
• [%as:]: added atom_defaults to other program parsers
• [%as:]: added option to disable the xtb density cube file

Bugfixes:

• [%as:]: fixed a bug when using basis sets from the BSE that don't contain ECPs
• [%as:]: added patch for unusual charactres in endpoints
• [%as:]: fixed xTB calculations crashing if topo file is missing for some reason
• [%as:]: fixed error message when trying to delete xtb cube file but no results have been parsed
• [%as:]: fixed xTB program not using latest 6.7.1
• [%as:]: ulimit is now automatically set based on the total allocated memory

Documentation changes:

• [%as:]: updated documentation to v8 references

Testing updates:

• [%as:]: updated tests to reflect new methods in libary

Miscellaneous:

• [%as:]: update last modified
• [%as:]: replaced missing chars with empty strings instead of underscores in endpoint
• [%as:]: fixed wrong type for xtb cube option
• [%as:]: added better handling of xTB cube file
• [%as:]: bumped version to 8.1.0-pre.1
• [%as:]: added SOS-wPBEPP86 to auto characterisation
• [%as:]: bumped version to 8.0.0-pre.1
• [%as:]: added SCS and SOS version of wPBEPP86 to library
• [%as:]: updated docs workflow
• [%as:]: bumped version to 8.0.0

Built by the hard-working Build-boy.

Digichem version 8.1.0-pre.1 for Debian-Jessie

Automated build of Digichem v8.1.0-pre.1 for the Debian-Jessie system

Bundled with:

digilib: 8.1.1-pre.1
basis_set_exchange: v0.9
cclib: 1.8.1.build
mako: 1.3.5
matplotlib: 3.9.2
openprattle: 1.2.0
pillow: 10.4.0
pyscf: 2.13.1
pysoc: 2.5.0
pyyaml: 6.0.2
rdkit: 2025.03.5
scipy: 1.13.1
urwid: 2.6.15
weasyprint: 62.3

Changes in this version (8.1.0-pre.1) since 8.0.0

New features:

• [%as:]: added in-core/out-core ('-rw') option for std2
• [%as:]: added support for configurables index
• [%as:]: allowed no limit on method part endpoint
• [%as:]: added ID to method part end point
• [%as:]: added method endpoints to get programs/destinations matching a class name
• [%as:]: added atom_defaults to other program parsers
• [%as:]: added option to disable the xtb density cube file

Bugfixes:

• [%as:]: fixed a bug when using basis sets from the BSE that don't contain ECPs
• [%as:]: added patch for unusual charactres in endpoints
• [%as:]: fixed xTB calculations crashing if topo file is missing for some reason
• [%as:]: fixed error message when trying to delete xtb cube file but no results have been parsed
• [%as:]: fixed xTB program not using latest 6.7.1
• [%as:]: ulimit is now automatically set based on the total allocated memory

Documentation changes:

• [%as:]: updated documentation to v8 references

Testing updates:

• [%as:]: updated tests to reflect new methods in libary

Miscellaneous:

• [%as:]: update last modified
• [%as:]: replaced missing chars with empty strings instead of underscores in endpoint
• [%as:]: fixed wrong type for xtb cube option
• [%as:]: added better handling of xTB cube file
• [%as:]: bumped version to 8.1.0-pre.1
• [%as:]: added SOS-wPBEPP86 to auto characterisation
• [%as:]: bumped version to 8.0.0-pre.1
• [%as:]: added SCS and SOS version of wPBEPP86 to library
• [%as:]: updated docs workflow
• [%as:]: bumped version to 8.0.0

Built by the hard-working Build-boy.

Digichem version 8.1.0-pre.1 for Debian-Buster

Automated build of Digichem v8.1.0-pre.1 for the Debian-Buster system

Bundled with:

digilib: 8.1.1-pre.1
basis_set_exchange: v0.9
cclib: 1.8.1.build
mako: 1.3.5
matplotlib: 3.9.2
openprattle: 1.2.0
pillow: 10.4.0
pyscf: 2.13.1
pysoc: 2.5.0
pyyaml: 6.0.2
rdkit: 2025.09.2
scipy: 1.13.1
urwid: 2.6.15
weasyprint: 62.3

Changes in this version (8.1.0-pre.1) since 8.0.0

New features:

• [%as:]: added in-core/out-core ('-rw') option for std2
• [%as:]: added support for configurables index
• [%as:]: allowed no limit on method part endpoint
• [%as:]: added ID to method part end point
• [%as:]: added method endpoints to get programs/destinations matching a class name
• [%as:]: added atom_defaults to other program parsers
• [%as:]: added option to disable the xtb density cube file

Bugfixes:

• [%as:]: fixed a bug when using basis sets from the BSE that don't contain ECPs
• [%as:]: added patch for unusual charactres in endpoints
• [%as:]: fixed xTB calculations crashing if topo file is missing for some reason
• [%as:]: fixed error message when trying to delete xtb cube file but no results have been parsed
• [%as:]: fixed xTB program not using latest 6.7.1
• [%as:]: ulimit is now automatically set based on the total allocated memory

Documentation changes:

• [%as:]: updated documentation to v8 references

Testing updates:

• [%as:]: updated tests to reflect new methods in libary

Miscellaneous:

• [%as:]: update last modified
• [%as:]: replaced missing chars with empty strings instead of underscores in endpoint
• [%as:]: fixed wrong type for xtb cube option
• [%as:]: added better handling of xTB cube file
• [%as:]: bumped version to 8.1.0-pre.1
• [%as:]: added SOS-wPBEPP86 to auto characterisation
• [%as:]: bumped version to 8.0.0-pre.1
• [%as:]: added SCS and SOS version of wPBEPP86 to library
• [%as:]: updated docs workflow
• [%as:]: bumped version to 8.0.0

Built by the hard-working Build-boy.

Digichem version 8.1.0-pre.1 for Debian-Bullseye

Automated build of Digichem v8.1.0-pre.1 for the Debian-Bullseye system

Bundled with:

digilib: 8.1.1-pre.1
basis_set_exchange: 0.11
cclib: 1.8.1.build
mako: 1.3.10
matplotlib: 3.9.4
openprattle: 1.2.0
pillow: 11.3.0
pyscf: 2.13.1
pysoc: 2.5.0
pyyaml: 6.0.2
rdkit: 2025.09.2
scipy: 1.13.1
urwid: 3.0.2
weasyprint: 65.1

Changes in this version (8.1.0-pre.1) since 8.0.0

New features:

• [2026-10-14:]: added in-core/out-core ('-rw') option for std2
• [2026-10-14:]: added support for configurables index
• [2026-10-13:]: allowed no limit on method part endpoint
• [2026-10-13:]: added ID to method part end point
• [2026-10-13:]: added method endpoints to get programs/destinations matching a class name
• [2026-10-09:]: added atom_defaults to other program parsers
• [2026-10-09:]: added option to disable the xtb density cube file

Bugfixes:

• [2026-10-14:]: fixed a bug when using basis sets from the BSE that don't contain ECPs
• [2026-10-12:]: added patch for unusual charactres in endpoints
• [2026-10-09:]: fixed xTB calculations crashing if topo file is missing for some reason
• [2026-10-09:]: fixed error message when trying to delete xtb cube file but no results have been parsed
• [2026-10-09:]: fixed xTB program not using latest 6.7.1
• [2026-10-09:]: ulimit is now automatically set based on the total allocated memory

Documentation changes:

• [2026-10-08:]: updated documentation to v8 references

Testing updates:

• [2026-10-09:]: updated tests to reflect new methods in libary

Miscellaneous:

• [2026-10-14:]: update last modified
• [2026-10-12:]: replaced missing chars with empty strings instead of underscores in endpoint
• [2026-10-09:]: fixed wrong type for xtb cube option
• [2026-10-09:]: added better handling of xTB cube file
• [2026-10-09:]: bumped version to 8.1.0-pre.1
• [2026-10-09:]: added SOS-wPBEPP86 to auto characterisation
• [2026-10-09:]: bumped version to 8.0.0-pre.1
• [2026-10-09:]: added SCS and SOS version of wPBEPP86 to library
• [2026-10-08:]: updated docs workflow
• [2026-10-07:]: bumped version to 8.0.0

Built by the hard-working Build-boy.

Digichem version 8.1.0-pre.1 for CentOS-Stream-8

Automated build of Digichem v8.1.0-pre.1 for the CentOS-Stream-8 system

Bundled with:

digilib: 8.1.1-pre.1
basis_set_exchange: v0.9
cclib: 1.8.1.build
mako: 1.3.3
matplotlib: 3.3.2
openprattle: 1.2.0
pillow: 11.3.0
pyscf: 2.13.1
pysoc: 2.5.0
pyyaml: 6.0.1
rdkit: 2025.03.5
scipy: 1.13.0
urwid: 2.6.11
weasyprint: 62.0

Changes in this version (8.1.0-pre.1) since 8.0.0

New features:

• [2026-10-14:]: added in-core/out-core ('-rw') option for std2
• [2026-10-14:]: added support for configurables index
• [2026-10-13:]: allowed no limit on method part endpoint
• [2026-10-13:]: added ID to method part end point
• [2026-10-13:]: added method endpoints to get programs/destinations matching a class name
• [2026-10-09:]: added atom_defaults to other program parsers
• [2026-10-09:]: added option to disable the xtb density cube file

Bugfixes:

• [2026-10-14:]: fixed a bug when using basis sets from the BSE that don't contain ECPs
• [2026-10-12:]: added patch for unusual charactres in endpoints
• [2026-10-09:]: fixed xTB calculations crashing if topo file is missing for some reason
• [2026-10-09:]: fixed error message when trying to delete xtb cube file but no results have been parsed
• [2026-10-09:]: fixed xTB program not using latest 6.7.1
• [2026-10-09:]: ulimit is now automatically set based on the total allocated memory

Documentation changes:

• [2026-10-08:]: updated documentation to v8 references

Testing updates:

• [2026-10-09:]: updated tests to reflect new methods in libary

Miscellaneous:

• [2026-10-14:]: update last modified
• [2026-10-12:]: replaced missing chars with empty strings instead of underscores in endpoint
• [2026-10-09:]: fixed wrong type for xtb cube option
• [2026-10-09:]: added better handling of xTB cube file
• [2026-10-09:]: bumped version to 8.1.0-pre.1
• [2026-10-09:]: added SOS-wPBEPP86 to auto characterisation
• [2026-10-09:]: bumped version to 8.0.0-pre.1
• [2026-10-09:]: added SCS and SOS version of wPBEPP86 to library
• [2026-10-08:]: updated docs workflow
• [2026-10-07:]: bumped version to 8.0.0

Built by the hard-working Build-boy.

Digichem version 8.1.0-pre.1 for CentOS-8.5

Automated build of Digichem v8.1.0-pre.1 for the CentOS-8.5 system

Bundled with:

digilib: 8.1.1-pre.1
basis_set_exchange: 0.11
cclib: Debug
mako: 1.3.10
matplotlib: 3.9.1
openprattle: 1.2.0
pillow: 10.3.0
pyscf: 2.13.1
pysoc: 2.5.0
pyyaml: 6.0.2
rdkit: 2024.03.6
scipy: 1.13.1
urwid: 3.0.2
weasyprint: 65.1

Changes in this version (8.1.0-pre.1) since 8.0.0

New features:

• [2026-10-14:]: added in-core/out-core ('-rw') option for std2
• [2026-10-14:]: added support for configurables index
• [2026-10-13:]: allowed no limit on method part endpoint
• [2026-10-13:]: added ID to method part end point
• [2026-10-13:]: added method endpoints to get programs/destinations matching a class name
• [2026-10-09:]: added atom_defaults to other program parsers
• [2026-10-09:]: added option to disable the xtb density cube file

Bugfixes:

• [2026-10-14:]: fixed a bug when using basis sets from the BSE that don't contain ECPs
• [2026-10-12:]: added patch for unusual charactres in endpoints
• [2026-10-09:]: fixed xTB calculations crashing if topo file is missing for some reason
• [2026-10-09:]: fixed error message when trying to delete xtb cube file but no results have been parsed
• [2026-10-09:]: fixed xTB program not using latest 6.7.1
• [2026-10-09:]: ulimit is now automatically set based on the total allocated memory

Documentation changes:

• [2026-10-08:]: updated documentation to v8 references

Testing updates:

• [2026-10-09:]: updated tests to reflect new methods in libary

Miscellaneous:

• [2026-10-14:]: update last modified
• [2026-10-12:]: replaced missing chars with empty strings instead of underscores in endpoint
• [2026-10-09:]: fixed wrong type for xtb cube option
• [2026-10-09:]: added better handling of xTB cube file
• [2026-10-09:]: bumped version to 8.1.0-pre.1
• [2026-10-09:]: added SOS-wPBEPP86 to auto characterisation
• [2026-10-09:]: bumped version to 8.0.0-pre.1
• [2026-10-09:]: added SCS and SOS version of wPBEPP86 to library
• [2026-10-08:]: updated docs workflow
• [2026-10-07:]: bumped version to 8.0.0

Built by the hard-working Build-boy.

Digichem version 8.1.0-pre.1 for CentOS-7.9

Automated build of Digichem v8.1.0-pre.1 for the CentOS-7.9 system

Bundled with:

digilib: 8.1.1-pre.1
basis_set_exchange: v0.9
cclib: 1.8.1.build
mako: 1.3.5
matplotlib: 3.9.2
openprattle: 1.2.0
pillow: 10.4.0
pyscf: 2.13.1
pysoc: 2.5.0
pyyaml: 6.0.2
rdkit: 2025.03.5
scipy: 1.13.1
urwid: 2.6.15
weasyprint: 62.3

Changes in this version (8.1.0-pre.1) since 8.0.0

New features:

• [2026-10-14:]: added in-core/out-core ('-rw') option for std2
• [2026-10-14:]: added support for configurables index
• [2026-10-13:]: allowed no limit on method part endpoint
• [2026-10-13:]: added ID to method part end point
• [2026-10-13:]: added method endpoints to get programs/destinations matching a class name
• [2026-10-09:]: added atom_defaults to other program parsers
• [2026-10-09:]: added option to disable the xtb density cube file

Bugfixes:

• [2026-10-14:]: fixed a bug when using basis sets from the BSE that don't contain ECPs
• [2026-10-12:]: added patch for unusual charactres in endpoints
• [2026-10-09:]: fixed xTB calculations crashing if topo file is missing for some reason
• [2026-10-09:]: fixed error message when trying to delete xtb cube file but no results have been parsed
• [2026-10-09:]: fixed xTB program not using latest 6.7.1
• [2026-10-09:]: ulimit is now automatically set based on the total allocated memory

Documentation changes:

• [2026-10-08:]: updated documentation to v8 references

Testing updates:

• [2026-10-09:]: updated tests to reflect new methods in libary

Miscellaneous:

• [2026-10-14:]: update last modified
• [2026-10-12:]: replaced missing chars with empty strings instead of underscores in endpoint
• [2026-10-09:]: fixed wrong type for xtb cube option
• [2026-10-09:]: added better handling of xTB cube file
• [2026-10-09:]: bumped version to 8.1.0-pre.1
• [2026-10-09:]: added SOS-wPBEPP86 to auto characterisation
• [2026-10-09:]: bumped version to 8.0.0-pre.1
• [2026-10-09:]: added SCS and SOS version of wPBEPP86 to library
• [2026-10-08:]: updated docs workflow
• [2026-10-07:]: bumped version to 8.0.0

Built by the hard-working Build-boy.

Digichem version 8.1.0-pre.1 for Rocky-Linux-9

Automated build of Digichem v8.1.0-pre.1 for the Rocky-Linux-9 system

Bundled with:

digilib: 8.1.1-pre.1
basis_set_exchange: v0.9
cclib: 1.8.1.build
mako: 1.3.5
matplotlib: 3.9.2
openprattle: 1.2.0
pillow: 10.4.0
pyscf: 2.13.1
pysoc: 2.5.0
pyyaml: 6.0.2
rdkit: 2025.03.5
scipy: 1.13.1
urwid: 2.6.15
weasyprint: 62.3

Changes in this version (8.1.0-pre.1) since 8.0.0

New features:

• [2026-10-14:]: added in-core/out-core ('-rw') option for std2
• [2026-10-14:]: added support for configurables index
• [2026-10-13:]: allowed no limit on method part endpoint
• [2026-10-13:]: added ID to method part end point
• [2026-10-13:]: added method endpoints to get programs/destinations matching a class name
• [2026-10-09:]: added atom_defaults to other program parsers
• [2026-10-09:]: added option to disable the xtb density cube file

Bugfixes:

• [2026-10-14:]: fixed a bug when using basis sets from the BSE that don't contain ECPs
• [2026-10-12:]: added patch for unusual charactres in endpoints
• [2026-10-09:]: fixed xTB calculations crashing if topo file is missing for some reason
• [2026-10-09:]: fixed error message when trying to delete xtb cube file but no results have been parsed
• [2026-10-09:]: fixed xTB program not using latest 6.7.1
• [2026-10-09:]: ulimit is now automatically set based on the total allocated memory

Documentation changes:

• [2026-10-08:]: updated documentation to v8 references

Testing updates:

• [2026-10-09:]: updated tests to reflect new methods in libary

Miscellaneous:

• [2026-10-14:]: update last modified
• [2026-10-12:]: replaced missing chars with empty strings instead of underscores in endpoint
• [2026-10-09:]: fixed wrong type for xtb cube option
• [2026-10-09:]: added better handling of xTB cube file
• [2026-10-09:]: bumped version to 8.1.0-pre.1
• [2026-10-09:]: added SOS-wPBEPP86 to auto characterisation
• [2026-10-09:]: bumped version to 8.0.0-pre.1
• [2026-10-09:]: added SCS and SOS version of wPBEPP86 to library
• [2026-10-08:]: updated docs workflow
• [2026-10-07:]: bumped version to 8.0.0

Built by the hard-working Build-boy.

Digichem version 8.0.0 for Debian-Bullseye

Automated build of Digichem v8.0.0 for the Debian-Bullseye system

Bundled with:

digilib: 8.0.0
basis_set_exchange: 0.11
cclib: 1.8.1.build
mako: 1.3.10
matplotlib: 3.9.4
openprattle: 1.2.0
pillow: 11.3.0
pyscf: 2.13.1
pysoc: 2.5.0
pyyaml: 6.0.2
rdkit: 2025.09.2
scipy: 1.13.1
urwid: 3.0.2
weasyprint: 65.1

Changes in this version (8.0.0) since 7.5.1

New features:

• [2026-10-06:]: added support for 'default' keyword as a filter option to result program
• [2026-10-06:]: added db_name param to Firestore_job_database
• [2026-05-24:]: switched reports to using human_method_type property from alignment classes
• [2024-08-08:]: added ability to specify alignment method on the command line
• [2026-09-17:]: job q program now limits from the most recent jobs, not the oldest
• [2026-08-18:]: unavailable nodes are now hidden by default
• [2026-08-18:]: stopped creating double licenses for cloud only sign-ups
• [2026-08-18:]: added hubspot email functionality to stripe endpoint
• [2026-08-18:]: added customer deleted endpoint
• [2026-08-18:]: also listen for subscription cancel events
• [2026-08-18:]: enabled update_subscription endpoint
• [2026-08-18:]: added update_subscription endpoint
• [2026-08-11:]: added missing background-tasks
• [2026-08-11:]: added further endpoints for stripe
• [2026-08-11:]: added initial version of stripe endpoint
• [2026-08-11:]: added initial versions of stripe endpoints
• [2026-08-11:]: added better error reporting when lacking policy permissions
• [2026-08-11:]: added support for multiple license policies and restricting access based on policy
• [2026-08-06:]: updated programs to use bundled binaries as defaults
• [2026-08-04:]: updated authorship info
• [2026-08-03:]: updated to new digilib/digichem structure
• [2026-07-21:]: enabled authentication for v0 api
• [2026-07-21:]: migrated store_in_db and poll_interval options
• [2026-07-21:]: migrated structure from calculation to destination
• [2026-07-17:]: migrated scratch options from calculation objects to destination objects
• [2026-07-20:]: updated build-static to latest xTB versions
• [2026-07-17:]: CREST, CENSO, xtb, xtb4stda, and std2 now use the pre-compiled digichem binaries by default
• [2026-07-16:]: added build-static files as sub-module
• [2026-07-15:]: increased xTB density cube step-size to 0.5
• [2026-07-14:]: removed the broken GFN0-xTB method
• [2026-07-14:]: added OMP_NUM_THREADS to slurm templates to cover numpy and other libs loading openmp too early for us to change threads
• [2026-07-14:]: enabled density fitting by default on most PySCF calculations
• [2026-07-14:]: disabled opt/freq combined jobs for PySCF as density fitting is poorly supported here
• [2026-07-14:]: permitted some method fields to be set in api submissions
• [2026-07-10:]: added library_path options for xTB, xtb4stda, and std2
• [2026-07-10:]: improved logging support for xTB and other programs that print info to stderr
• [2026-07-09:]: xtb now only writes density.cube files if a report has bene requested
• [2026-07-08:]: PySCF now supports ECPs
• [2026-07-08:]: added better clean-up options for xTB and PySCF with sTDA
• [2026-07-06:]: updated sTD-DFT calculations for PySCF to reduce number of orbitals and set function exchange
• [2026-07-06:]: pyscf now passes std2_log_file to parse if one exists
• [2026-07-06:]: added std2_log_file_path property to Std2_mixin
• [2026-07-06:]: added support for calculating sTDA states with pyscf wavefunction
• [2026-07-03:]: increased step size for xtb density plots
• [2026-07-03:]: xtb excited states now only render HOMO+3 to LUMO-3
• [2026-07-02:]: added support for xTB excited states
• [2026-07-01:]: added ability to render total density for xTB
• [2026-07-01:]: added ability to write xTB xcontrol
• [2026-07-01:]: initial calc definitions for xTB
• [2026-07-01:]: added support for generating images with xTB
• [2026-07-01:]: added initial support for xTB
• [2026-06-29:]: reduced general api access level to just USER, set submission endpoints as LICENSE
• [2026-06-18:]: profiling steps can now be given in decimals
• 2026-06-15:: added option to toggle the slow spin-dipole interaction in PySCF NMR coupling
• 2026-06-15:: license update is now run as a background task
• 2026-06-15:: updated envs
• 2026-06-15:: added function to auto update licenses
• 2026-06-15:: expanded digichemd to support env
• [2026-06-05:]: switched default PySCF geometry solver to geometric
• [2026-06-03:]: set local methods to hidden
• [2026-05-19:]: added error reporting when trying to submit a method that does not exist
• [2026-05-19:]: adjusted API for jobs to better include relationships
• [2026-05-08:]: added support for submitting matrices with IDs & overrides
• [2026-05-08:]: added initial support for supplying overrides for library methods

Bugfixes:

• [2026-10-07:]: PySCF now properly supports scf['iterations']
• [2026-10-05:]: fixed tinyDB IDs missing initial zero characters
• [2026-10-05:]: fixed library path arguments sometimes getting mangled when edited in the terminal interface
• [2026-10-05:]: fixed get_node_children endpoint
• [2026-09-30:]: fixed Turbomole calculations not applying SCS paramaters correctly
• [2026-09-29:]: fixed Turbomole calculations not placing some temp files in the scratch location
• [2026-09-29:]: fixed not being able to specify scs params for Turbomole
• [2026-09-29:]: fixed typo in report resulting in wrong style for fractions
• [2026-09-21:]: the same
• [2026-09-21:]: fixed Orca dcorr correction using the wrong type
• [2026-09-18:]: fix for series calculations being submitted twice
• [2026-09-18:]: fixed typo in Series
• [2026-09-18:]: fixed jobs endpoint crashing if slurm disappears
• [2026-09-16:]: fixed missing combined reports
• [2026-09-16:]: fixed username missing from job q command
• [2026-09-14:]: fixed missing profiling data for PySCF
• [2026-09-14:]: fixed not being able to submit when sending overrides
• [2026-09-14:]: fixed method overrides
• [2026-09-03:]: fixed various Gaussian cube maker objects not inheriting cubegen executable
• [2026-09-02:]: fixed various crashed caused by attempting to update a job that's not recorded in the job db
• [2026-09-02:]: fixed mongita job db error messages referring to 'results' instead if 'jobs'
• [2026-09-01:]: fixed missing gaussian reports
• [2026-09-01:]: fixed series calcs not supporting email address
• [2026-08-30:]: fixed job queue program not filtering correctly
• [2026-08-18:]: fixed push instead of append
• [2026-08-18:]: fixed using wrong ID in update endpoint
• [2026-08-12:]: fix for when a user adds an additional license
• [2026-08-12:]: fixed typo
• [2026-08-12:]: slurm allocation should be updated even if the user account already exists
• [2026-08-12:]: checkout webhook now checks for 6 licenses instead of just 2
• [2026-08-11:]: added missing comma
• [2026-08-11:]: fixed missing variables
• [2026-08-11:]: fixed endpoint
• [2026-08-11:]: fixed call to non-existant pre()
• [2026-08-11:]: fixed destination.pre() not being called from resumable configs
• [2026-08-07:]: fixed missing program stats
• [2026-08-06:]: fixed showing hidden queue usage in API (fixed digichem-desktop#103)
• [2026-08-04:]: fixed bundling both digichem and digilib into same dir
• [2026-07-21:]: fixed v0 auth dependency
• [2026-07-21:]: removed deprecated use_username
• [2026-07-21:]: fixed trying to access the non-existant calculation.scratch_directory
• [2026-07-21:]: fixed failed to load old methods that no longer conform to the modern spec
• [2026-07-21:]: fixed import for configurables.Duration
• [2026-07-20:]: added back std2_path to Pyscf for backwards compat
• [2026-07-20:]: fixed oddities in SLURM
• [2026-07-17:]: fixed mixing up binary dirs in freeze
• [2026-07-17:]: fixed missing binary folder when freezing
• [2026-07-15:]: added missing solvent arg for xtb4stda and missing -rpa flag for std2
• [2026-07-15:]: XTB4STDAHOME and STD2HOME are now only set if the relevant options are given
• [2026-07-14:]: added missing gas phase functionals
• [2026-07-14:]: fixed broken single method submission api
• [2026-07-09:]: fixed some options bugs in xTB
• [2026-07-08:]: fixed PySCF not being able to mix internal and exchange basis sets
• [2026-07-08:]: fixed bug in PySCF write_molden() method
• [2026-07-07:]: fixed sometimes rendering hundreds of orbitals with xTB excited states
• [2026-07-07:]: fixed copying xtb input file by reading everything into memory at once
• [2026-07-07:]: added missing std options to xtb
• [2026-07-07:]: removed threshold from xtb excited states
• [2026-07-01:]: fixed -p instead of -P in xTB
• [2026-07-01:]: fixed bug in PySCF image generator
• [2026-06-29:]: fixed bug in mongita job db with user token
• 2026-06-15:: fixed missing billing limit
• 2026-06-15:: missing quote
• 2026-06-15:: fixed typo
• 2026-06-15:: fixed wrong router
• 2026-06-15:: fixed lingering slash in endpoint
• 2026-06-15:: fixed more naming problems
• 2026-06-15:: fixed wrong endpoint name
• [2026-06-05:]: fixed PySCF optimisation not using the final SCF wavefunction, resulting in strange geometry in reports. PySCF geometry calcs now save each geometry step to an xyz file
• [2026-06-03:]: added fix for servers on NFS using the same lock file across different nodes, that could leak to strange connection problems
• [2026-05-19:]: fixed matrix submit expecting an input field in each method
• [2026-05-08:]: fixed assigning to the object rather than dict in override
• [2026-05-08:]: fixed trying to merge calc options into destination instead
• [2026-05-08:]: fixed using dict as object in new jobs api
• [2026-05-08:]: fixed firestore not writing sub collections if no id is provided for the main doc
• [2026-05-08:]: fixed firestore crash if certain sub-collections ...

Digichem version 8.0.0 for Debian-Bookworm

Automated build of Digichem v8.0.0 for the Debian-Bookworm system

Bundled with:

digilib: 8.0.0
basis_set_exchange: v0.9
cclib: 1.8.1.build
mako: 1.3.5
matplotlib: 3.9.2
openprattle: 1.2.0
pillow: 10.4.0
pyscf: 2.13.1
pysoc: 2.5.0
pyyaml: 6.0.2
rdkit: 2025.09.2
scipy: 1.13.1
urwid: 2.6.15
weasyprint: 62.3

Changes in this version (8.0.0) since 7.5.1

New features:

• [2026-10-06:]: added support for 'default' keyword as a filter option to result program
• [2026-10-06:]: added db_name param to Firestore_job_database
• [2026-05-24:]: switched reports to using human_method_type property from alignment classes
• [2024-08-08:]: added ability to specify alignment method on the command line
• [2026-09-17:]: job q program now limits from the most recent jobs, not the oldest
• [2026-08-18:]: unavailable nodes are now hidden by default
• [2026-08-18:]: stopped creating double licenses for cloud only sign-ups
• [2026-08-18:]: added hubspot email functionality to stripe endpoint
• [2026-08-18:]: added customer deleted endpoint
• [2026-08-18:]: also listen for subscription cancel events
• [2026-08-18:]: enabled update_subscription endpoint
• [2026-08-18:]: added update_subscription endpoint
• [2026-08-11:]: added missing background-tasks
• [2026-08-11:]: added further endpoints for stripe
• [2026-08-11:]: added initial version of stripe endpoint
• [2026-08-11:]: added initial versions of stripe endpoints
• [2026-08-11:]: added better error reporting when lacking policy permissions
• [2026-08-11:]: added support for multiple license policies and restricting access based on policy
• [2026-08-06:]: updated programs to use bundled binaries as defaults
• [2026-08-04:]: updated authorship info
• [2026-08-03:]: updated to new digilib/digichem structure
• [2026-07-21:]: enabled authentication for v0 api
• [2026-07-21:]: migrated store_in_db and poll_interval options
• [2026-07-21:]: migrated structure from calculation to destination
• [2026-07-17:]: migrated scratch options from calculation objects to destination objects
• [2026-07-20:]: updated build-static to latest xTB versions
• [2026-07-17:]: CREST, CENSO, xtb, xtb4stda, and std2 now use the pre-compiled digichem binaries by default
• [2026-07-16:]: added build-static files as sub-module
• [2026-07-15:]: increased xTB density cube step-size to 0.5
• [2026-07-14:]: removed the broken GFN0-xTB method
• [2026-07-14:]: added OMP_NUM_THREADS to slurm templates to cover numpy and other libs loading openmp too early for us to change threads
• [2026-07-14:]: enabled density fitting by default on most PySCF calculations
• [2026-07-14:]: disabled opt/freq combined jobs for PySCF as density fitting is poorly supported here
• [2026-07-14:]: permitted some method fields to be set in api submissions
• [2026-07-10:]: added library_path options for xTB, xtb4stda, and std2
• [2026-07-10:]: improved logging support for xTB and other programs that print info to stderr
• [2026-07-09:]: xtb now only writes density.cube files if a report has bene requested
• [2026-07-08:]: PySCF now supports ECPs
• [2026-07-08:]: added better clean-up options for xTB and PySCF with sTDA
• [2026-07-06:]: updated sTD-DFT calculations for PySCF to reduce number of orbitals and set function exchange
• [2026-07-06:]: pyscf now passes std2_log_file to parse if one exists
• [2026-07-06:]: added std2_log_file_path property to Std2_mixin
• [2026-07-06:]: added support for calculating sTDA states with pyscf wavefunction
• [2026-07-03:]: increased step size for xtb density plots
• [2026-07-03:]: xtb excited states now only render HOMO+3 to LUMO-3
• [2026-07-02:]: added support for xTB excited states
• [2026-07-01:]: added ability to render total density for xTB
• [2026-07-01:]: added ability to write xTB xcontrol
• [2026-07-01:]: initial calc definitions for xTB
• [2026-07-01:]: added support for generating images with xTB
• [2026-07-01:]: added initial support for xTB
• [2026-06-29:]: reduced general api access level to just USER, set submission endpoints as LICENSE
• [2026-06-18:]: profiling steps can now be given in decimals
• 2026-06-15:: added option to toggle the slow spin-dipole interaction in PySCF NMR coupling
• 2026-06-15:: license update is now run as a background task
• 2026-06-15:: updated envs
• 2026-06-15:: added function to auto update licenses
• 2026-06-15:: expanded digichemd to support env
• [2026-06-05:]: switched default PySCF geometry solver to geometric
• [2026-06-03:]: set local methods to hidden
• [2026-05-19:]: added error reporting when trying to submit a method that does not exist
• [2026-05-19:]: adjusted API for jobs to better include relationships
• [2026-05-08:]: added support for submitting matrices with IDs & overrides
• [2026-05-08:]: added initial support for supplying overrides for library methods

Bugfixes:

• [2026-10-07:]: PySCF now properly supports scf['iterations']
• [2026-10-05:]: fixed tinyDB IDs missing initial zero characters
• [2026-10-05:]: fixed library path arguments sometimes getting mangled when edited in the terminal interface
• [2026-10-05:]: fixed get_node_children endpoint
• [2026-09-30:]: fixed Turbomole calculations not applying SCS paramaters correctly
• [2026-09-29:]: fixed Turbomole calculations not placing some temp files in the scratch location
• [2026-09-29:]: fixed not being able to specify scs params for Turbomole
• [2026-09-29:]: fixed typo in report resulting in wrong style for fractions
• [2026-09-21:]: the same
• [2026-09-21:]: fixed Orca dcorr correction using the wrong type
• [2026-09-18:]: fix for series calculations being submitted twice
• [2026-09-18:]: fixed typo in Series
• [2026-09-18:]: fixed jobs endpoint crashing if slurm disappears
• [2026-09-16:]: fixed missing combined reports
• [2026-09-16:]: fixed username missing from job q command
• [2026-09-14:]: fixed missing profiling data for PySCF
• [2026-09-14:]: fixed not being able to submit when sending overrides
• [2026-09-14:]: fixed method overrides
• [2026-09-03:]: fixed various Gaussian cube maker objects not inheriting cubegen executable
• [2026-09-02:]: fixed various crashed caused by attempting to update a job that's not recorded in the job db
• [2026-09-02:]: fixed mongita job db error messages referring to 'results' instead if 'jobs'
• [2026-09-01:]: fixed missing gaussian reports
• [2026-09-01:]: fixed series calcs not supporting email address
• [2026-08-30:]: fixed job queue program not filtering correctly
• [2026-08-18:]: fixed push instead of append
• [2026-08-18:]: fixed using wrong ID in update endpoint
• [2026-08-12:]: fix for when a user adds an additional license
• [2026-08-12:]: fixed typo
• [2026-08-12:]: slurm allocation should be updated even if the user account already exists
• [2026-08-12:]: checkout webhook now checks for 6 licenses instead of just 2
• [2026-08-11:]: added missing comma
• [2026-08-11:]: fixed missing variables
• [2026-08-11:]: fixed endpoint
• [2026-08-11:]: fixed call to non-existant pre()
• [2026-08-11:]: fixed destination.pre() not being called from resumable configs
• [2026-08-07:]: fixed missing program stats
• [2026-08-06:]: fixed showing hidden queue usage in API (fixed digichem-desktop#103)
• [2026-08-04:]: fixed bundling both digichem and digilib into same dir
• [2026-07-21:]: fixed v0 auth dependency
• [2026-07-21:]: removed deprecated use_username
• [2026-07-21:]: fixed trying to access the non-existant calculation.scratch_directory
• [2026-07-21:]: fixed failed to load old methods that no longer conform to the modern spec
• [2026-07-21:]: fixed import for configurables.Duration
• [2026-07-20:]: added back std2_path to Pyscf for backwards compat
• [2026-07-20:]: fixed oddities in SLURM
• [2026-07-17:]: fixed mixing up binary dirs in freeze
• [2026-07-17:]: fixed missing binary folder when freezing
• [2026-07-15:]: added missing solvent arg for xtb4stda and missing -rpa flag for std2
• [2026-07-15:]: XTB4STDAHOME and STD2HOME are now only set if the relevant options are given
• [2026-07-14:]: added missing gas phase functionals
• [2026-07-14:]: fixed broken single method submission api
• [2026-07-09:]: fixed some options bugs in xTB
• [2026-07-08:]: fixed PySCF not being able to mix internal and exchange basis sets
• [2026-07-08:]: fixed bug in PySCF write_molden() method
• [2026-07-07:]: fixed sometimes rendering hundreds of orbitals with xTB excited states
• [2026-07-07:]: fixed copying xtb input file by reading everything into memory at once
• [2026-07-07:]: added missing std options to xtb
• [2026-07-07:]: removed threshold from xtb excited states
• [2026-07-01:]: fixed -p instead of -P in xTB
• [2026-07-01:]: fixed bug in PySCF image generator
• [2026-06-29:]: fixed bug in mongita job db with user token
• 2026-06-15:: fixed missing billing limit
• 2026-06-15:: missing quote
• 2026-06-15:: fixed typo
• 2026-06-15:: fixed wrong router
• 2026-06-15:: fixed lingering slash in endpoint
• 2026-06-15:: fixed more naming problems
• 2026-06-15:: fixed wrong endpoint name
• [2026-06-05:]: fixed PySCF optimisation not using the final SCF wavefunction, resulting in strange geometry in reports. PySCF geometry calcs now save each geometry step to an xyz file
• [2026-06-03:]: added fix for servers on NFS using the same lock file across different nodes, that could leak to strange connection problems
• [2026-05-19:]: fixed matrix submit expecting an input field in each method
• [2026-05-08:]: fixed assigning to the object rather than dict in override
• [2026-05-08:]: fixed trying to merge calc options into destination instead
• [2026-05-08:]: fixed using dict as object in new jobs api
• [2026-05-08:]: fixed firestore not writing sub collections if no id is provided for the main doc
• [2026-05-08:]: fixed firestore crash if certain sub-collections ...