theochem/iodata issues and pull requests

#374 - Add command-line option `--allow-changes` to `iodata-convert`

Pull Request - State: closed - Opened by tovrstra 3 months ago - 5 comments

#373 - Add prepare_segmented function

Pull Request - State: closed - Opened by tovrstra 3 months ago - 5 comments
Labels: API breaking

#372 - Move convert functions to new convert module

Pull Request - State: closed - Opened by tovrstra 3 months ago - 3 comments
Labels: API breaking

#371 - Convert Shell attributes to arrays

Pull Request - State: closed - Opened by tovrstra 3 months ago - 3 comments
Labels: API breaking

#370 - Add support .fcidump extension

Pull Request - State: closed - Opened by tovrstra 3 months ago - 3 comments

#369 - Rename functions in `iodata.formats` submodules (?)

Issue - State: open - Opened by tovrstra 3 months ago
Labels: API breaking

#368 - Fix typecheck: TextIOBase instead of TextIO

Pull Request - State: closed - Opened by tovrstra 3 months ago - 3 comments
Labels: bug

#367 - Runtime Type check bug in utils.py

Issue - State: closed - Opened by DanielCalero1 3 months ago - 6 comments
Labels: bug

#366 - JSON QCSchema update

Issue - State: open - Opened by tovrstra 3 months ago - 1 comment

#365 - Replace asserts by errors or warnings

Pull Request - State: closed - Opened by tovrstra 3 months ago - 4 comments

#364 - Clarify physicists' versus chemists' notation conventions

Pull Request - State: closed - Opened by tovrstra 3 months ago - 3 comments

#363 - Make it possible to generate a PDF of the documentation

Pull Request - State: closed - Opened by tovrstra 3 months ago - 3 comments

#362 - fchk to FCIDUMP (with gbasis)

Issue - State: open - Opened by paulandrewjohnson 3 months ago - 5 comments

#361 - Add codecov badge

Pull Request - State: closed - Opened by tovrstra 3 months ago - 2 comments

#360 - Rename json to json_qcschema

Pull Request - State: closed - Opened by tovrstra 3 months ago - 8 comments
Labels: API breaking

#359 - Clarify the representation of (generalized) contractions in docstrings

Pull Request - State: closed - Opened by tovrstra 3 months ago - 4 comments

#358 - Convert README to Markdown

Pull Request - State: closed - Opened by tovrstra 3 months ago - 2 comments

#357 - Rename `nprim` to `nexp` where appropriate

Pull Request - State: closed - Opened by tovrstra 3 months ago - 4 comments
Labels: API breaking

#356 - Do not use iodata as variable name

Pull Request - State: closed - Opened by tovrstra 3 months ago - 2 comments
Labels: API breaking, cleanup

#355 - Require optional arguments of iodata.api functions to be specified with keywords

Pull Request - State: closed - Opened by tovrstra 3 months ago - 2 comments
Labels: API breaking, cleanup

#354 - Make all immutable

Pull Request - State: closed - Opened by tovrstra 3 months ago - 2 comments
Labels: cleanup

#353 - Remove useless catch_warnings

Pull Request - State: closed - Opened by tovrstra 3 months ago - 2 comments

#352 - Complete prepare_dump API and apply to occs_aminusb + cleanups

Pull Request - State: closed - Opened by tovrstra 3 months ago - 5 comments
Labels: API breaking

#351 - Split the getting started docs

Pull Request - State: closed - Opened by tovrstra 3 months ago - 3 comments

#350 - Test also on the soon-to-be-release python 3.13

Pull Request - State: closed - Opened by tovrstra 3 months ago - 3 comments

#349 - Further improve error and warning infrastructure

Pull Request - State: closed - Opened by tovrstra 3 months ago - 3 comments

#348 - Replace lit.error by raise LoadError

Pull Request - State: closed - Opened by tovrstra 3 months ago - 3 comments

#347 - Improve pyproject.toml

Pull Request - State: closed - Opened by tovrstra 3 months ago - 2 comments

#346 - Make it easier to cite the IOData paper

Pull Request - State: closed - Opened by tovrstra 3 months ago - 4 comments

#345 - Clean up exceptions and split FileFormatError in LoadError and DumpError

Pull Request - State: closed - Opened by tovrstra 3 months ago - 3 comments

#344 - Add light version of prepare_dump API

Pull Request - State: closed - Opened by tovrstra 3 months ago - 4 comments

#343 - Sync with minimal repo setup guide in .github

Pull Request - State: closed - Opened by tovrstra 4 months ago - 3 comments

#342 - Add edit page button and link to GitHub in docs

Pull Request - State: closed - Opened by tovrstra 4 months ago - 5 comments

#341 - Fix NumPy 2 compatibilty

Pull Request - State: closed - Opened by tovrstra 4 months ago - 4 comments

#340 - NumPy 2 compatibility

Issue - State: closed - Opened by tovrstra 4 months ago

#339 - Refer to central contributing guide and add code of conduct

Pull Request - State: closed - Opened by tovrstra 4 months ago - 4 comments

#338 - Disable deepsource coverage analysis

Pull Request - State: closed - Opened by tovrstra 4 months ago - 3 comments

#337 - Check required attributes before dumping to a file

Pull Request - State: closed - Opened by tovrstra 4 months ago - 4 comments

#336 - Increment oldest scipy version because 1.11.0 is yanked

Pull Request - State: closed - Opened by tovrstra 4 months ago - 3 comments

#335 - Record coverage for fast tests and analyze with deepsource and codecov

Pull Request - State: closed - Opened by tovrstra 4 months ago - 3 comments

#334 - Build documentation with the `--nitpicky` option

Pull Request - State: closed - Opened by tovrstra 4 months ago - 3 comments

#333 - Test documentation build in pull requests

Pull Request - State: closed - Opened by tovrstra 4 months ago - 3 comments

#332 - Update contributing guide

Pull Request - State: closed - Opened by tovrstra 4 months ago - 3 comments

#331 - Stricter testing

Pull Request - State: closed - Opened by tovrstra 4 months ago - 5 comments

#330 - GitHub action for docs

Pull Request - State: closed - Opened by tovrstra 4 months ago - 6 comments

#329 - Fix warning by using our factorial2 wrapper

Pull Request - State: closed - Opened by tovrstra 4 months ago - 3 comments

#328 - Include warning checks in molden unit test

Pull Request - State: closed - Opened by tovrstra 4 months ago - 3 comments

#327 - Fix warning due to line iterator del

Pull Request - State: closed - Opened by tovrstra 4 months ago - 3 comments

#326 - Capture warnings in JSON tests

Pull Request - State: closed - Opened by tovrstra 4 months ago - 3 comments

#325 - Update installation instructions

Pull Request - State: closed - Opened by tovrstra 4 months ago - 3 comments

#324 - Update PyPI classifiers to better reflect current status

Pull Request - State: closed - Opened by tovrstra 4 months ago - 2 comments

#323 - Remove import_resources try-except block

Pull Request - State: closed - Opened by tovrstra 4 months ago - 4 comments

#322 - Provide some guidance for keeping the Changelog up-to-date

Pull Request - State: closed - Opened by tovrstra 4 months ago - 3 comments

#321 - Fix documentation build issues

Pull Request - State: closed - Opened by tovrstra 4 months ago - 1 comment

#320 - Use sys.executable instead of "python".

Pull Request - State: closed - Opened by tovrstra 4 months ago - 3 comments

#319 - Fix factorial2 and pytest fix #308 and #309

Pull Request - State: closed - Opened by D-TheProgrammer 4 months ago - 9 comments

#318 - Migrate from attr to attrs

Pull Request - State: closed - Opened by tovrstra 4 months ago - 4 comments

#317 - Add PyPI release workflow

Pull Request - State: closed - Opened by tovrstra 4 months ago - 4 comments

#316 - New version overlap.py to fix_factorial2 #309 with unittest named test_factorial2

Pull Request - State: closed - Opened by D-TheProgrammer 4 months ago - 4 comments

#315 - Ruff

Pull Request - State: closed - Opened by tovrstra 4 months ago - 1 comment

#314 - Ruff format

Pull Request - State: closed - Opened by tovrstra 5 months ago - 2 comments

#313 - Switch to more modern project structure with GitHub Actions

Issue - State: closed - Opened by tovrstra 5 months ago - 5 comments

#312 - Initiate switch to more modern GitHub Actions

Pull Request - State: closed - Opened by tovrstra 5 months ago - 3 comments

#311 - Try more pytest

Pull Request - State: closed - Opened by tovrstra 5 months ago

#311 - Try more pytest

Pull Request - State: closed - Opened by tovrstra 5 months ago

#310 - Fix Python 3.12 compatibility

Pull Request - State: closed - Opened by tovrstra 5 months ago - 1 comment

#309 - Update overlap.py to fix_factorial2

Pull Request - State: closed - Opened by LudoRNLT 7 months ago - 4 comments

#308 - Fix Factorial2

Issue - State: closed - Opened by Ali-Tehrani 8 months ago - 4 comments

#307 - Python 3.9 Numpy 1.20 Depreciation: np.int, np.float

Issue - State: closed - Opened by Ali-Tehrani 8 months ago - 7 comments
Labels: good 1st issue

#306 - Support GPAW

Issue - State: open - Opened by marco-2023 8 months ago - 2 comments

#305 - Computing Center of Mass

Issue - State: open - Opened by FarnazH 9 months ago - 3 comments

#304 - Can't install on macos with M1

Issue - State: closed - Opened by ice1x 9 months ago - 3 comments

#303 - Issues related to factorial2 function

Issue - State: closed - Opened by yingxingcheng 10 months ago - 2 comments

#302 - Scipy Factorial2 change

Issue - State: closed - Opened by shivupa 10 months ago - 4 comments

#301 - Add workaround for scipy.special.factorial2 changes

Pull Request - State: closed - Opened by FarnazH 11 months ago - 2 comments

#300 - AttributeError: module 'numpy' has no attribute 'int'

Issue - State: closed - Opened by yingxingcheng about 1 year ago

#299 - Disable conda build because it timeouts after 30 minutes

Pull Request - State: closed - Opened by tovrstra over 1 year ago - 2 comments

#298 - Rename some fields read from PDB, to be more in line with PDB conventions

Issue - State: open - Opened by tovrstra over 1 year ago - 3 comments
Labels: good 1st issue

#297 - Depend on importlib_resources for py37 for as_file api

Pull Request - State: closed - Opened by tovrstra over 1 year ago - 1 comment

#296 - Fix DeprecationWarning: path is deprecated.

Pull Request - State: closed - Opened by FarnazH over 1 year ago - 2 comments

#295 - Update ci.yml to use v3 of Actions

Pull Request - State: closed - Opened by PaulWAyers over 1 year ago - 1 comment

#294 - Fix UnicodeDecodeError when pip installing on Windows

Pull Request - State: closed - Opened by FarnazH over 1 year ago - 2 comments

#293 - Can I trust IOData for handling molden files generated from PySCF

Issue - State: closed - Opened by yingxingcheng over 1 year ago - 2 comments

#291 - Install issue on Windows

Issue - State: closed - Opened by tovrstra over 2 years ago - 2 comments

#290 - Added .mol functionality

Pull Request - State: open - Opened by nwoodweb over 2 years ago - 6 comments

#289 - Input writers for other quantum chemistry software

Issue - State: open - Opened by PaulWAyers over 2 years ago - 2 comments

#287 - Compute electronic energy/gradient(force) in IOData

Issue - State: open - Opened by PaulWAyers over 2 years ago

#286 - user-set threshold

Pull Request - State: closed - Opened by amandadumi almost 3 years ago - 4 comments

#285 - Add MO-basis RDMs fields

Pull Request - State: closed - Opened by msricher almost 3 years ago - 1 comment

#284 - Fix PDB load_one for Cl atoms

Pull Request - State: closed - Opened by tovrstra almost 3 years ago - 4 comments

#283 - Deal with pylint issues

Pull Request - State: closed - Opened by tovrstra almost 3 years ago - 1 comment

#282 - PDB load_one issue with atom type CL

Issue - State: closed - Opened by BradenDKelly almost 3 years ago - 5 comments

#281 - 2-electron reduced density matrices

Issue - State: open - Opened by PaulWAyers almost 3 years ago - 14 comments

#280 - Add QCSchema Basis

Pull Request - State: open - Opened by wilhadams about 3 years ago - 2 comments

#279 - Fix potential typo in JSON loader

Pull Request - State: closed - Opened by tovrstra about 3 years ago - 3 comments

#278 - Extract some information from results of `opt` and `scrf` Gaussian jobs

Issue - State: open - Opened by FanwangM about 3 years ago - 4 comments

#277 - Extend saved atomic charges for fchk

Pull Request - State: closed - Opened by leila-pujal about 3 years ago - 6 comments

#276 - Cfour molden

Pull Request - State: closed - Opened by amandadumi about 3 years ago - 6 comments

#275 - Use same package name qc-iodata on conda and PyPI.

Pull Request - State: closed - Opened by tovrstra about 3 years ago - 1 comment

#274 - Fix pylint 2.9.3

Pull Request - State: closed - Opened by tovrstra about 3 years ago - 1 comment

GitHub / theochem/iodata issues and pull requests