ifilot/pyqint issues and pull requests

#44 - Improving README.md

Pull Request - State: closed - Opened by ifilot about 2 months ago
Labels: documentation

#43 - Patch 0.17.3

Pull Request - State: closed - Opened by ifilot 2 months ago
Labels: bug

#42 - Possible bugs about GTO gradient calculation and Bragg-Slater radius

Issue - State: closed - Opened by fate1997 2 months ago - 2 comments
Labels: bug

#41 - Patch 0.17.2

Pull Request - State: closed - Opened by ifilot 2 months ago
Labels: enhancement

#40 - About analytic formula for the integrals

Issue - State: closed - Opened by fate1997 4 months ago - 2 comments
Labels: question

#39 - Feature/spherical harmonics

Pull Request - State: closed - Opened by moritzgubler 4 months ago - 1 comment
Labels: enhancement

#38 - spherical gaussian type orbitals

Issue - State: closed - Opened by moritzgubler 4 months ago - 2 comments
Labels: question

#37 - Patch 0.17.1

Pull Request - State: closed - Opened by ifilot 6 months ago
Labels: bug

#36 - Patch 0.17.0

Pull Request - State: closed - Opened by ifilot 6 months ago
Labels: enhancement

#35 - Version 0.16.2

Pull Request - State: closed - Opened by ifilot 7 months ago
Labels: bug, enhancement

#34 - get_norm()

Issue - State: closed - Opened by Exlonk 7 months ago - 2 comments
Labels: bug

#33 - Patch 0.16.1

Pull Request - State: closed - Opened by ifilot 10 months ago
Labels: bug

#32 - Patch 0.16.0

Pull Request - State: closed - Opened by ifilot 10 months ago
Labels: bug, enhancement

#31 - HF calculation using custom basis sets

Issue - State: closed - Opened by ifilot 10 months ago - 1 comment
Labels: enhancement

#30 - Removal of `build_integrals`

Issue - State: open - Opened by ifilot 10 months ago
Labels: bug, documentation

#29 - Error handling in plotter function

Issue - State: closed - Opened by ifilot 12 months ago - 1 comment
Labels: bug, enhancement

#28 - Fix 32 bit builds via cibuildwheel

Issue - State: closed - Opened by ifilot 12 months ago
Labels: bug, wontfix

#27 - Final iteration after RHF convergence

Issue - State: closed - Opened by Emieeel 12 months ago - 1 comment
Labels: bug

#26 - Patch v0.15.0

Pull Request - State: closed - Opened by ifilot 12 months ago
Labels: bug, enhancement

#25 - Patch 0.14.0.0

Pull Request - State: closed - Opened by ifilot about 1 year ago
Labels: bug, enhancement

#24 - Patch 0.13.1.0

Pull Request - State: closed - Opened by ifilot about 1 year ago
Labels: bug, documentation

#23 - Develop

Pull Request - State: closed - Opened by ifilot about 1 year ago
Labels: bug, documentation, enhancement

#22 - Fixing minor bugs

Pull Request - State: closed - Opened by ifilot over 1 year ago
Labels: bug

#21 - Fixing bugs

Pull Request - State: closed - Opened by ifilot over 1 year ago
Labels: bug

#20 - Adding features

Pull Request - State: closed - Opened by ifilot over 1 year ago
Labels: enhancement

#19 - Adding Foster-Boys method

Pull Request - State: closed - Opened by ifilot over 1 year ago
Labels: enhancement

#18 - Improving README.md and expanding documentation

Pull Request - State: closed - Opened by ifilot over 1 year ago
Labels: documentation

#17 - Molecule class should safeguard for vector input

Issue - State: closed - Opened by ifilot over 1 year ago
Labels: enhancement

#16 - Adding dipole integrals

Pull Request - State: closed - Opened by ifilot over 1 year ago
Labels: enhancement

#15 - Fixing package naming

Pull Request - State: closed - Opened by ifilot over 1 year ago
Labels: bug

#14 - Adding CI/CD for Anaconda Linux and Anaconda MacOSx

Pull Request - State: closed - Opened by ifilot over 1 year ago
Labels: enhancement

#13 - Adding Github Actions

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

#12 - Fixed rhf_forces

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

#11 - Implemented rhf_forces in hf.py

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

#10 - Adding tolerances to HF-SCF procedure

Pull Request - State: closed - Opened by ifilot almost 2 years ago

#9 - Derivatives of electron repulsion integrals

Issue - State: closed - Opened by alexm-gc about 2 years ago - 1 comment

#8 - Develop

Pull Request - State: closed - Opened by ifilot about 2 years ago

#7 - Fixing bug in convergence criteria by which atom order test did not pass

Pull Request - State: closed - Opened by ifilot over 2 years ago
Labels: bug

#6 - conda install -c ifilot pyqint Not Working

Issue - State: closed - Opened by paramnaik almost 3 years ago - 1 comment

#5 - pip install pyqint Not Working

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

#4 - Develop

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

#3 - New features and bugfix

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

#2 - Adding new features

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

#1 - Implementing parallel evaluation of two-electron-integrals

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

GitHub / ifilot/pyqint issues and pull requests