Digichem version 8.0.0-pre.2 for CentOS-Stream-8

Automated build of Digichem v8.0.0-pre.2 for the CentOS-Stream-8 system

Bundled with:

digichem-core: 8.0.0-pre.1
basis_set_exchange: v0.9
cclib: 1.8.1.build
mako: 1.3.3
matplotlib: 3.3.2
openprattle: 1.1.2
pillow: 11.3.0
pyscf: 2.11.0
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 (8.0.0-pre.2) since 8.0.0-pre.1

New features:

• [2026-02-05:]: switched to async version of async_dir_size
• [2026-01-22:]: the directories/usage endpoint now returns user consumed file space
• [2026-01-22:]: added better error reporting when fetching a result that doesn't exist
• [2026-01-14:]: added default search limit to help text
• [2026-01-09:]: the result/all endpoint now returns all fields (not just metadata) again
• [2026-01-09:]: removed unsupported formula attribute from si endpoints
• [2026-01-09:]: added formula property to v1 molecule endpoint
• [2026-01-08:]: tweaked molecule conversion endpoints to deal with files directly
• [2026-01-07:]: get_all_results now only returns metadata
• [2026-01-06:]: removed jobs/files/archive endpoint as no-longer required
• [2026-01-06:]: added support for the gzip middleware to reduce transfer size
• [2026-01-05:]: better headers for compressed files
• [2026-01-05:]: added .sir, .si, and .sim to list of supported MIME types
• [2025-12-04:]: added better error reporting for molecule conversions

Bugfixes:

• [2026-02-09:]: fixed 500 errors because of object ids (more work to do here)
• [2026-01-23:]: added missing report_path attr to Jobs
• [2026-01-23:]: fixed v0 job/patch endpoint
• [2026-01-22:]: fixed empty data returned from queues/usage
• [2026-01-14:]: fixed default version string
• [2026-01-14:]: added missing version attribute to si file schemas
• [2026-01-14:]: fixed jobArray over jobMatrix
• [2026-01-14:]: removed now uneccessary molecule.pop(formula) from endpoints
• [2026-01-12:]: fixed slow db result performance by removing unecessary sort
• [2026-01-09:]: included date[after] param in pagination links for result endpoint
• [2026-01-07:]: updated method code for API tests
• [2025-12-03:]: fixed /v1/methods/actions/parse
• [2025-12-03:]: fixed name not being optional in data argument of /v1/methods/actions/parse
• [2025-12-03:]: fixed method indices expected to be str not int

Testing updates:

• [2026-01-08:]: added tests for converting text molecule files submitted as binary
• [2026-01-06:]: added test for gzip API
• [2026-01-05:]: added test for job files
• [2025-12-12:]: added test for bulk API results
• [2025-12-05:]: finished test for result API
• [2025-12-05:]: added tests for fetching results with the API
• [2025-12-04:]: added test for queues API
• [2025-12-04:]: fixed missing exception in API tests
• [2025-12-04:]: added tests for API molecule conversions
• [2025-12-04:]: added better error reporting for API tests
• [2025-12-03:]: added test for API v1 method parsing
• [2025-12-03:]: added more tests for API
• [2025-12-03:]: split API job tests

Miscellaneous:

• [2026-02-16:]: bumped to pre.2, swapped package versions for rdkit in attempt to resolve bugs
• [2026-02-05:]: updated imports for v8.x
• [2026-01-14:]: minor refactor to Table dumpers; tabulate_data is now a generator
• [2026-01-14:]: swapped to pip rdkit over conda as more up to date
• [2026-01-07:]: removed unused imports
• [2025-12-04:]: removed unused imports
• [2025-11-17:]: moved api from data to server
• [2025-11-17:]: added hidden import for silico.data.server.app
• [2025-11-17:]: added some typing for Server methods

Built by the hard-working Build-boy.