Skip to content

Issues: theochem/iodata

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

34 Open 81 Closed
34 Open 81 Closed
Author
Filter by author
Label
Filter by label
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Milestones
Filter by milestone
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Issues list

Switch to more modern project structure with GitHub Actions
#313 opened May 14, 2024 by tovrstra
6 of 15 tasks
2
Fix Factorial2
#308 opened Feb 8, 2024 by Ali-Tehrani
2
@Ali-Tehrani
4
Support GPAW
#306 opened Jan 30, 2024 by marco-2023
2
Computing Center of Mass
#305 opened Jan 9, 2024 by FarnazH
3
Issues related to factorial2 function
#303 opened Dec 19, 2023 by yingxingcheng
@tovrstra @FarnazH
1
Rename some fields read from PDB, to be more in line with PDB conventions good 1st issue Good issue for beginners
#298 opened May 8, 2023 by tovrstra
@tovrstra @evohringer
3
Input writers for other quantum chemistry software
#289 opened Feb 26, 2022 by PaulWAyers
2
Compute electronic energy/gradient(force) in IOData
#287 opened Feb 16, 2022 by PaulWAyers
@rayhe88 @SakshiTak
2-electron reduced density matrices
#281 opened Oct 6, 2021 by PaulWAyers
@msricher @gabrielasd @RichRick1
14
Extract some information from results of opt and scrf Gaussian jobs
#278 opened Aug 23, 2021 by FanwangM
4
Support *.mol files
#269 opened Jun 3, 2021 by PaulWAyers
@nwoodweb
3
Support different types of normalization of the primitives in iodata.basis
#261 opened Apr 3, 2021 by tovrstra
1
General utility for converting between two basis sets
#260 opened Apr 3, 2021 by tovrstra
1
Conversion to Cartesian basis sets
#259 opened Apr 3, 2021 by tovrstra
Decontraction of basis sets
#258 opened Apr 3, 2021 by tovrstra
Functions to interpret basis sets: label-to-basis-index and basis-index-to-label
#257 opened Apr 3, 2021 by tovrstra
Clarifications and documentation improvements in iodata.basis API breaking Should be done first to stabilize API
#256 opened Apr 3, 2021 by tovrstra 1.0.0
Add separate, more detailed section for the Input Writer?
#254 opened Apr 1, 2021 by wilhadams
1
Add CIF load_one
#247 opened Mar 29, 2021 by tovrstra
2
Add support for various matrices in the MWFN loader
#232 opened Mar 22, 2021 by tovrstra
Support for NOMAD JSON?
#223 opened Mar 15, 2021 by PaulWAyers
3
Add support for fractional bond orders API breaking Should be done first to stabilize API
#222 opened Mar 12, 2021 by tovrstra 1.0.0
1
1
Support of non-standard basis set for Gaussian
#221 opened Mar 12, 2021 by FanwangM 1.0.0
10
Extend the examples in getting_started.rst and run them as unit tests
#210 opened Sep 1, 2020 by tovrstra 1.0.0
Janitoring todo list before 1.0.0
#204 opened Aug 27, 2020 by tovrstra
13 tasks
1.0.0
ProTip! Updated in the last three days: updated:>2024-05-25.