theochem/atomdb issues and pull requests

#50 - Improve periodic module

Pull Request - State: closed - Opened by marco-2023 8 months ago

#49 - Update functions from api used in Promolecule class.

Pull Request - State: closed - Opened by gabrielasd 8 months ago - 2 comments

#49 - Update functions from api used in Promolecule class.

Pull Request - State: closed - Opened by gabrielasd 8 months ago - 2 comments

#48 - Fix tests

Pull Request - State: closed - Opened by marco-2023 8 months ago

#48 - Fix tests

Pull Request - State: closed - Opened by marco-2023 8 months ago

#47 - Add docstring attribute to the dataclass

Pull Request - State: closed - Opened by gabrielasd 9 months ago - 1 comment

#47 - Add docstring attribute to the dataclass

Pull Request - State: closed - Opened by gabrielasd 9 months ago - 1 comment

#46 - Add interactive Notebooks section to website

Pull Request - State: closed - Opened by msricher 9 months ago - 2 comments

#46 - Add interactive Notebooks section to website

Pull Request - State: closed - Opened by msricher 9 months ago - 2 comments

#45 - fix gaussian dev tests

Pull Request - State: closed - Opened by marco-2023 9 months ago

#44 - Fix periodic

Pull Request - State: closed - Opened by marco-2023 9 months ago

#44 - Fix periodic

Pull Request - State: closed - Opened by marco-2023 9 months ago

#43 - Fix periodic

Pull Request - State: closed - Opened by marco-2023 9 months ago - 1 comment

#43 - Fix periodic

Pull Request - State: closed - Opened by marco-2023 9 months ago - 1 comment

#42 - Add more explicit installation instructions

Pull Request - State: closed - Opened by msricher 9 months ago - 1 comment

#42 - Add more explicit installation instructions

Pull Request - State: closed - Opened by msricher 9 months ago - 1 comment

#41 - Modify gaussian api

Pull Request - State: closed - Opened by marco-2023 9 months ago - 1 comment

#41 - Modify gaussian api

Pull Request - State: closed - Opened by marco-2023 9 months ago - 1 comment

#40 - Radial derivatives for orbital components of rho

Pull Request - State: closed - Opened by marco-2023 9 months ago

#40 - Radial derivatives for orbital components of rho

Pull Request - State: closed - Opened by marco-2023 9 months ago

#39 - Edit tutorials

Pull Request - State: closed - Opened by gabrielasd 9 months ago

#39 - Edit tutorials

Pull Request - State: closed - Opened by gabrielasd 9 months ago

#38 - Change Atom class to an Element class in periodic module

Issue - State: closed - Opened by gabrielasd 9 months ago - 1 comment
Labels: enhancement

#37 - Add documentation structure

Pull Request - State: closed - Opened by msricher 9 months ago - 1 comment

#37 - Add documentation structure

Pull Request - State: closed - Opened by msricher 9 months ago - 1 comment

#36 - Add multiplicicites table for verification of compilation scripts

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

#35 - Test second radial derivative function

Pull Request - State: closed - Opened by marco-2023 9 months ago - 1 comment

#34 - Gaussian db

Pull Request - State: closed - Opened by marco-2023 9 months ago

#33 - Remove unit module; use scipy.constants

Pull Request - State: closed - Opened by msricher 9 months ago - 1 comment

#32 - Check for the multiplicity for cations or neutral atoms and anions

Pull Request - State: closed - Opened by Aditish51 9 months ago - 1 comment

#30 - Add working floating-point chrg/mult promolecules

Pull Request - State: closed - Opened by msricher 9 months ago - 1 comment

#28 - Review and update test modules

Pull Request - State: closed - Opened by gabrielasd 9 months ago - 1 comment

#27 - Add new periodic module and tests

Pull Request - State: closed - Opened by marco-2023 9 months ago - 1 comment

#26 - GitHub Actions Testing Failing

Issue - State: closed - Opened by maximilianvz 9 months ago - 4 comments
Labels: bug

#25 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 10 months ago

#24 - Check multiplicity argument passed to compilation script for HF numeric.

Pull Request - State: closed - Opened by gabrielasd 10 months ago - 1 comment

#23 - GitHub Actions Testing

Pull Request - State: closed - Opened by maximilianvz 10 months ago - 1 comment

#22 - Create Sphinx Documentation Site

Pull Request - State: closed - Opened by maximilianvz 10 months ago - 2 comments

#21 - GSoC 2024: Refactor database structure

Issue - State: open - Opened by msricher 10 months ago - 22 comments
Labels: enhancement, gsoc

#20 - Update GBasis API in compilation scripts

Issue - State: closed - Opened by gabrielasd 10 months ago - 6 comments
Labels: enhancement

#19 - [Promolecule] Utility functions for creating promolecules

Issue - State: closed - Opened by gabrielasd 10 months ago - 9 comments

#18 - [Release] Update RUN/COMPILE functions for the datasets

Issue - State: open - Opened by gabrielasd 10 months ago - 1 comment
Labels: enhancement, help wanted

#17 - [Units] Consistent internal units

Issue - State: closed - Opened by gabrielasd 10 months ago - 3 comments

#16 - [Doc] Species doc attribute

Issue - State: open - Opened by gabrielasd 10 months ago
Labels: enhancement

#15 - [Doc] Discoverability of datasets' properties

Issue - State: open - Opened by gabrielasd 10 months ago - 8 comments
Labels: enhancement

#14 - Set up GitHub Action + PyPi

Issue - State: closed - Opened by gabrielasd 10 months ago - 12 comments
Labels: enhancement

#13 - [Doc] Write Sphinx-Doc pages

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

#12 - Notebooks

Issue - State: closed - Opened by gabrielasd 10 months ago - 1 comment

#11 - Verify multiplicity parameter in numeric dataset compilation script

Issue - State: closed - Opened by gabrielasd 10 months ago - 5 comments
Labels: bug

#10 - Problems with first and second derivatives o splines of density

Issue - State: closed - Opened by gabrielasd 10 months ago - 9 comments
Labels: bug

#9 - [Database] Update Slater dataset compilation functions

Issue - State: closed - Opened by gabrielasd 10 months ago - 1 comment

#8 - [Database] Compilation and upload to repo

Issue - State: closed - Opened by gabrielasd 10 months ago - 3 comments

#7 - [Database] Where to host raw data

Issue - State: closed - Opened by gabrielasd 10 months ago - 3 comments

#6 - Parameters for Separated-Atom and United-Atom Limits

Issue - State: open - Opened by PaulWAyers over 1 year ago - 9 comments

#5 - Atomic radii and other properties

Issue - State: closed - Opened by PaulWAyers over 1 year ago - 6 comments

#4 - Periodic and electron density related properties for atoms

Issue - State: closed - Opened by gabrielasd over 1 year ago - 1 comment

#3 - Fix setup typo

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

#2 - Overflow of Logarithm (or other transform) with local property spline

Issue - State: closed - Opened by PaulWAyers about 2 years ago - 5 comments
Labels: bug

GitHub / theochem/atomdb issues and pull requests