Ecosyste.ms: Issues

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GitHub / fishjojo/pyscfad issues and pull requests

#58 - takebak_2d and take_2d?

Issue - State: closed - Opened by mkrompiec 11 days ago - 5 comments

#57 - fix logger.flush

Pull Request - State: closed - Opened by fishjojo 12 days ago

#57 - fix logger.flush

Pull Request - State: closed - Opened by fishjojo 12 days ago

#56 - uccsd?

Issue - State: open - Opened by mkrompiec 13 days ago - 2 comments

#56 - uccsd?

Issue - State: open - Opened by mkrompiec 13 days ago - 5 comments

#55 - Basic DFT and CC examples fail on GPU

Issue - State: open - Opened by frostedoyster 23 days ago - 1 comment

#55 - Basic DFT and CC examples fail on GPU

Issue - State: open - Opened by frostedoyster 23 days ago - 1 comment

#54 - Release 0.1.8

Pull Request - State: closed - Opened by fishjojo 24 days ago

#54 - Release 0.1.8

Pull Request - State: closed - Opened by fishjojo 24 days ago

#53 - linux arm64 build on pypi

Issue - State: closed - Opened by mkrompiec 24 days ago - 3 comments

#52 - TDDFT Gradient

Issue - State: open - Opened by matillda123 about 2 months ago - 1 comment

#51 - Update pyscfadlib release pipeline; fix logger.flush

Pull Request - State: closed - Opened by fishjojo about 2 months ago

#50 - conflict between pyscf and pyscfad's loggers

Issue - State: closed - Opened by mkrompiec about 2 months ago - 5 comments

#49 - Ensure matrix logarithms are real for orbital localization

Pull Request - State: closed - Opened by fishjojo 2 months ago

#48 - Ensure matrix logarithms are real for orbital localization

Pull Request - State: closed - Opened by jonas-greiner 2 months ago - 1 comment

#47 - minor update

Pull Request - State: closed - Opened by fishjojo 2 months ago

#45 - building pyscfadlib with intel mkl

Issue - State: closed - Opened by mkrompiec 3 months ago - 1 comment

#44 - Ensure real solution of logm for localized orbitals

Issue - State: closed - Opened by jonas-greiner 3 months ago - 6 comments

#43 - fix release pipeline

Pull Request - State: closed - Opened by fishjojo 4 months ago

#42 - Release 0.1.7

Pull Request - State: closed - Opened by fishjojo 4 months ago

#41 - [DOC] fix build

Pull Request - State: closed - Opened by fishjojo 4 months ago

#41 - [DOC] fix build

Pull Request - State: closed - Opened by fishjojo 4 months ago

#40 - add api reference for pyscfad.util

Pull Request - State: closed - Opened by fishjojo 4 months ago

#40 - add api reference for pyscfad.util

Pull Request - State: closed - Opened by fishjojo 4 months ago

#39 - various update

Pull Request - State: closed - Opened by fishjojo 4 months ago

#39 - various update

Pull Request - State: open - Opened by fishjojo 4 months ago

#38 - Release 0.1.6

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

#37 - Update GMRES according to scipy update

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

#36 - fix import error

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

#35 - Fix PBC lattice response

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

#34 - problem executing example 10-stress.py

Issue - State: closed - Opened by caperott 5 months ago - 2 comments

#33 - Fix pyscfadlib dynamic link

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

#32 - Fix macos wheel upload

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

#32 - Fix macos wheel upload

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

#31 - Fix macos wheels publish to pypi

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

#31 - Fix macos wheels publish to pypi

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

#30 - Update publish workflow

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

#29 - Release 0.1.5

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

#28 - various updates

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

#28 - various updates

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

#27 - fix ci workflow

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

#26 - add doc

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

#25 - Update README.md

Pull Request - State: closed - Opened by fishjojo 7 months ago

#24 - Fix LRC-RKS

Pull Request - State: closed - Opened by fishjojo 7 months ago

#23 - LRC hybrid functional energy difference between PySCFAD and PySCF

Issue - State: closed - Opened by jstoppelman 8 months ago - 3 comments

#22 - Conversion function between pyscf and pyscfad

Issue - State: open - Opened by sunqm 9 months ago - 1 comment

#21 - Release v0.1.4

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

#20 - OO-CCD

Issue - State: open - Opened by zww-4855 about 1 year ago - 5 comments

#19 - RDM implementation

Issue - State: closed - Opened by pietrodalcin00 about 1 year ago - 1 comment

#18 - update installation

Pull Request - State: closed - Opened by fishjojo about 1 year ago

#17 - Different errors running examples

Issue - State: closed - Opened by pietrodalcin00 about 1 year ago - 9 comments

#16 - ERI symmetry?

Issue - State: closed - Opened by mkrompiec over 1 year ago - 4 comments

#15 - Examples not working

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

#14 - example of geometry optimization for RPA using PyBerny

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

#13 - Recomputing automatic derivatives in pyscfad

Issue - State: closed - Opened by deyanmihaylov over 1 year ago - 4 comments

#12 - release v0.1.2

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

#11 - add AD support for ROHF

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

#10 - Add missing installation steps in the README.md

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

#9 - Implement ROHF in pyscfad

Issue - State: closed - Opened by deyanmihaylov over 1 year ago - 7 comments

#8 - from pyscf.lib import ops

Issue - State: closed - Opened by deyanmihaylov over 1 year ago - 4 comments

#7 - Manually compile the ad branch of pyscf

Issue - State: closed - Opened by zhouyz08 about 2 years ago - 2 comments

#6 - Circular import in `pyscfad.lib`

Issue - State: closed - Opened by shivupa about 2 years ago - 2 comments

#5 - Is B3LYP numpy or libxc?

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

#4 - pyscf install issue

Issue - State: closed - Opened by zhouyz08 over 2 years ago - 6 comments

#3 - add UKS to pyscfad

Pull Request - State: open - Opened by yangdatou almost 3 years ago

#2 - Add UHF to pyscfad

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

#1 - Some theoritical questions

Issue - State: closed - Opened by ajz34 over 3 years ago - 2 comments