Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / theochem/iodata issues and pull requests

#274 - Fix pylint 2.9.3

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

#273 - CFOUR molden files

Issue - State: closed - Opened by shivupa over 3 years ago - 4 comments

#269 - Support *.mol files

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

#268 - disallow pylint-2.7.2 because it hangs

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

#267 - Fix missing `M END` tag for SDF format, close #266

Pull Request - State: closed - Opened by FanwangM over 3 years ago - 1 comment

#266 - Fix `dump_one` and `dump_many` for SDF file format

Issue - State: closed - Opened by FanwangM over 3 years ago - 6 comments

#265 - Add exception for new pylint check

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

#264 - Disable caching on venv tests

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

#263 - Update matrix os & python-version of CI workflow

Pull Request - State: closed - Opened by FarnazH over 3 years ago - 11 comments

#262 - Add QCSchema Input `load_one` and `dump_one` functions

Pull Request - State: closed - Opened by wilhadams over 3 years ago - 9 comments

#261 - Support different types of normalization of the primitives in `iodata.basis`

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

#260 - General utility for converting between two basis sets

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

#259 - Conversion to Cartesian basis sets

Issue - State: open - Opened by tovrstra over 3 years ago

#258 - Decontraction of basis sets

Issue - State: open - Opened by tovrstra over 3 years ago

#256 - Clarifications and documentation improvements in `iodata.basis`

Issue - State: closed - Opened by tovrstra over 3 years ago
Labels: API breaking

#255 - Cleanups in iodata.basis

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

#254 - Add separate, more detailed section for the Input Writer?

Issue - State: open - Opened by wilhadams over 3 years ago - 1 comment

#253 - Make atom lines configurable in the input writer

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

#252 - Improve treatment of occuptions numbers of restricted orbitals

Pull Request - State: closed - Opened by tovrstra over 3 years ago - 9 comments
Labels: API breaking

#251 - Avoid 'is False'

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

#250 - Add support for `CONECT` lines in PDB file (load and dump bonds)

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

#249 - Temporarily change install instructions in README

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

#248 - Add support for bonds to SDF format

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

#247 - Add CIF load_one

Issue - State: open - Opened by tovrstra over 3 years ago - 2 comments

#246 - Update some symbols of heavy elements

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

#245 - Allow absence of orbital coefficients

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

#244 - Fix mol2 input

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

#243 - Adding additional bond type support when reading MOL2 files

Pull Request - State: closed - Opened by fdroessler over 3 years ago - 3 comments

#242 - Use string `.format` method instead of `Template` module in `write_input`

Pull Request - State: closed - Opened by wilhadams over 3 years ago - 1 comment

#241 - Use `.format` method instead of `template` module in `write_input`

Issue - State: closed - Opened by tovrstra over 3 years ago - 2 comments

#240 - Fix import issue of setup.py

Pull Request - State: closed - Opened by tovrstra over 3 years ago - 7 comments

#238 - Overlap integrals for a pair of basis sets

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

#237 - Fractional bond orders

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

#236 - Improve Input Writer docs & allow string template.

Pull Request - State: closed - Opened by wilhadams over 3 years ago - 6 comments

#235 - Simple speedup

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

#234 - Add robust features to Gaussian input files

Issue - State: closed - Opened by BradenDKelly over 3 years ago - 6 comments

#233 - Minor improvements to overlap, mainly simplifying code

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

#232 - Add support for various matrices in the MWFN loader

Issue - State: open - Opened by tovrstra over 3 years ago

#231 - Rename few variables for clarity

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

#230 - Gh actions

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

#229 - Add gaussinput loader #228

Pull Request - State: closed - Opened by tczorro over 3 years ago - 5 comments

#228 - [Feature Request]Add Gaussian input type .com and .gjf to load_one

Issue - State: closed - Opened by tczorro over 3 years ago - 3 comments

#227 - Error on import

Issue - State: closed - Opened by shivupa over 3 years ago - 5 comments

#226 - Fix forgotten change to setup.py for inputs subpackage

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

#225 - `format/json` error

Issue - State: closed - Opened by tczorro over 3 years ago - 2 comments

#224 - Add more flexible template substitute

Pull Request - State: closed - Opened by tczorro over 3 years ago - 3 comments

#223 - Support for NOMAD JSON?

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

#222 - Add support for fractional bond orders

Issue - State: open - Opened by tovrstra over 3 years ago - 1 comment
Labels: API breaking

#221 - Support of non-standard basis set for Gaussian

Issue - State: open - Opened by FanwangM over 3 years ago - 10 comments

#220 - Travis maintenance

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

#219 - Add IOData Paper for Citation

Pull Request - State: closed - Opened by FarnazH almost 4 years ago

#218 - PDB format: Load & Dump Chain ID

Pull Request - State: closed - Opened by FarnazH almost 4 years ago - 6 comments

#217 - Add qcschema_molecule load_one and dump_one functions

Pull Request - State: closed - Opened by wilhadams about 4 years ago - 11 comments

#216 - Host docs on github

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

#215 - Fix exception and add unit test

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

#214 - Turn all numedtuples into attrs classes

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

#213 - Failing tests on Windows

Issue - State: closed - Opened by tovrstra about 4 years ago - 1 comment

#212 - Document unit conventions

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

#210 - Extend the examples in `getting_started.rst` and run them as unit tests

Issue - State: open - Opened by tovrstra about 4 years ago - 1 comment

#209 - Update qchemlog.py to load EDA jobs

Pull Request - State: closed - Opened by leila-pujal about 4 years ago - 3 comments

#208 - Enable coverage upload to codecov in Roberto

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

#207 - Fix Failure in Parsing Q-Chem Fchk

Pull Request - State: closed - Opened by FarnazH about 4 years ago - 8 comments

#204 - Janitoring todo list before 1.0.0

Issue - State: open - Opened by tovrstra about 4 years ago
Labels: API breaking

#203 - Derive development classifier from git tag

Pull Request - State: closed - Opened by tovrstra about 4 years ago

#201 - Document required `attrs` package

Issue - State: closed - Opened by wilhadams over 4 years ago - 1 comment

#200 - Make atom_columns of XYZ load_one more hackable

Issue - State: open - Opened by FarnazH over 4 years ago - 2 comments

#198 - mwfn load_one

Pull Request - State: closed - Opened by BradenDKelly over 4 years ago - 9 comments

#196 - Fix "unsupported operand" issue when accessing IOData.charge

Pull Request - State: closed - Opened by tovrstra over 4 years ago - 1 comment
Labels: bug

#192 - Configurable atom lines in write_input

Issue - State: closed - Opened by tovrstra over 4 years ago

#191 - General API for preparing IOData object before dumping

Issue - State: open - Opened by tovrstra over 4 years ago - 1 comment
Labels: API breaking

#189 - Add Code of Conduct

Issue - State: closed - Opened by FarnazH over 4 years ago - 2 comments

#188 - Input Writer

Pull Request - State: closed - Opened by FarnazH over 4 years ago - 10 comments

#184 - Prepare for 1.0.0a1 release

Pull Request - State: closed - Opened by tovrstra over 4 years ago

#183 - Update changelog before stable 1.0.0 release

Issue - State: closed - Opened by tovrstra over 4 years ago - 1 comment

#182 - Revert "Pin xdist to working version"

Pull Request - State: closed - Opened by tovrstra over 4 years ago

#181 - Pin xdist to working version

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

#175 - Molecular Basis

Pull Request - State: closed - Opened by Ali-Tehrani over 4 years ago - 5 comments

#173 - Small fix charmm

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

#170 - Support pure H functions in molden file

Pull Request - State: closed - Opened by tovrstra over 4 years ago - 7 comments

#169 - Deal with AO normalization issues in Molden files from PSI4 <= 1.3.2

Pull Request - State: closed - Opened by tovrstra over 4 years ago - 1 comment
Labels: bug

#168 - Allow MolecularOrbitals.coeffs to be None

Issue - State: closed - Opened by tovrstra over 4 years ago - 1 comment

#158 - Bad alpha and beta occupation numbers

Issue - State: closed - Opened by PaulWAyers over 4 years ago - 8 comments
Labels: API breaking

#157 - Convert all remaining namedtuples to attr classes

Pull Request - State: closed - Opened by tovrstra over 4 years ago - 6 comments
Labels: API breaking

#151 - Making Title Section of Extended XYZ file format Parsable

Issue - State: closed - Opened by FarnazH over 4 years ago - 6 comments

#146 - obasis documentation/features

Issue - State: closed - Opened by PaulWAyers over 4 years ago - 10 comments

#144 - (WIP) Add JSON input/output functionality

Pull Request - State: closed - Opened by wilhadams over 4 years ago - 4 comments

#138 - (WIP) Experiment with type checking and fix bug

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

#137 - Fix pylint issues

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

#135 - Remove GBASIS_CONVENTIONS

Pull Request - State: closed - Opened by tovrstra over 5 years ago

#122 - Fix bug with independent functions in fchk format

Pull Request - State: closed - Opened by tovrstra over 5 years ago

#79 - Add ordering from CCA to iodata.basis

Issue - State: closed - Opened by tovrstra over 5 years ago

#43 - Infrastructure for making input files for QC codes

Issue - State: closed - Opened by tovrstra almost 6 years ago - 9 comments

#34 - Setup `codecov`

Issue - State: closed - Opened by FarnazH almost 6 years ago - 2 comments

#21 - Overlap Helper Module

Issue - State: closed - Opened by FarnazH about 6 years ago - 7 comments

#15 - switch to new compiler

Pull Request - State: closed - Opened by matt-chan about 7 years ago - 2 comments

#13 - update travis.yml

Pull Request - State: closed - Opened by matt-chan about 7 years ago - 1 comment

#3 - Enable coverage analysis on codecov.io

Pull Request - State: closed - Opened by tovrstra over 7 years ago - 2 comments