Ecosyste.ms: Issues

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GitHub / pyscf/mpi4pyscf issues and pull requests

#33 - fix bcast_tagged_array

Pull Request - State: closed - Opened by fishjojo 16 days ago

#33 - fix bcast_tagged_array

Pull Request - State: closed - Opened by fishjojo 16 days ago

#32 - pip install fails

Issue - State: closed - Opened by fishjojo 16 days ago - 1 comment

#32 - pip install fails

Issue - State: closed - Opened by fishjojo 16 days ago - 1 comment

#31 - fix some of the examples

Pull Request - State: closed - Opened by chillenb 6 months ago

#31 - fix some of the examples

Pull Request - State: closed - Opened by chillenb 6 months ago

#30 - Fix MP2 (issue #29)

Pull Request - State: closed - Opened by sunqm 11 months ago

#30 - Fix MP2 (issue #29)

Pull Request - State: closed - Opened by sunqm 11 months ago

#29 - Mp2 error

Issue - State: closed - Opened by marwafar 11 months ago

#29 - Mp2 error

Issue - State: closed - Opened by marwafar 11 months ago

#28 - Fix compatibility issue with mpi4pyscf and the latest PySCF.

Pull Request - State: closed - Opened by yuanshunyue 12 months ago - 2 comments

#28 - Fix compatibility issue with mpi4pyscf and the latest PySCF.

Pull Request - State: closed - Opened by yuanshunyue 12 months ago - 2 comments

#27 - ython

Issue - State: closed - Opened by FreddyWetjen about 1 year ago

#27 - ython

Issue - State: closed - Opened by FreddyWetjen about 1 year ago

#26 - add an occ-fft example

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

#26 - add an occ-fft example

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

#25 - Fix AttributeError: module 'pyscf.pbc.df.ft_ao' has no attribute '_ft_aopair_kpts'

Pull Request - State: closed - Opened by MarcoBarroca about 1 year ago - 3 comments

#25 - Fix AttributeError: module 'pyscf.pbc.df.ft_ao' has no attribute '_ft_aopair_kpts'

Pull Request - State: closed - Opened by MarcoBarroca about 1 year ago - 3 comments

#24 - I am really sorry. I created this issue to a wrong repo.

Issue - State: closed - Opened by dannykomo about 1 year ago

#24 - I am really sorry. I created this issue to a wrong repo.

Issue - State: closed - Opened by dannykomo about 1 year ago

#23 - Parallel-mol_dft example not working

Issue - State: closed - Opened by moritzgubler almost 2 years ago - 1 comment

#23 - Parallel-mol_dft example not working

Issue - State: closed - Opened by moritzgubler almost 2 years ago - 1 comment

#22 - Error in performing example/04-parallel_mol_hf.py

Issue - State: closed - Opened by jiangth1997 about 2 years ago

#22 - Error in performing example/04-parallel_mol_hf.py

Issue - State: closed - Opened by jiangth1997 about 2 years ago

#21 - Requirement file not found while pip installing

Issue - State: open - Opened by efertitta about 3 years ago - 1 comment

#21 - Requirement file not found while pip installing

Issue - State: open - Opened by efertitta about 3 years ago - 1 comment

#20 - Fix Clock

Pull Request - State: closed - Opened by yangjunjie0320 about 3 years ago

#20 - Fix Clock

Pull Request - State: closed - Opened by yangjunjie0320 about 3 years ago

#19 - AttributeError: module 'pyscf.pbc.df.ft_ao' has no attribute '_ft_aopair_kpts'

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

#19 - AttributeError: module 'pyscf.pbc.df.ft_ao' has no attribute '_ft_aopair_kpts'

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

#18 - Installation issue with pip

Issue - State: open - Opened by aritra019 over 3 years ago

#18 - Installation issue with pip

Issue - State: open - Opened by aritra019 over 3 years ago

#17 - Updates README.md

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

#17 - Updates README.md

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

#16 - geomopt + mpi4pyscf

Issue - State: open - Opened by RyanD-1qbit about 4 years ago

#16 - geomopt + mpi4pyscf

Issue - State: open - Opened by RyanD-1qbit about 4 years ago

#15 - Difference between serial and parallel scf energy

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

#15 - Difference between serial and parallel scf energy

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

#14 - occ-fft

Pull Request - State: closed - Opened by baopengbp about 5 years ago

#14 - occ-fft

Pull Request - State: closed - Opened by baopengbp about 5 years ago

#13 - Fix issue #12. cell object deserialization error

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

#12 - AttributeError: 'Mole' object has no attribute 'precision'

Issue - State: closed - Opened by yannnbingz over 5 years ago - 1 comment

#11 - fix fft.get_pp function for small system

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

#10 - fix fft.get_pp function for small system

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

#9 - Fix issue #7

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

#8 - Fix issue #7

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

#7 - MPI df hangs

Issue - State: closed - Opened by hungpham2017 over 5 years ago

#6 - Dev

Pull Request - State: closed - Opened by sunqm almost 6 years ago

#5 - Update version check

Pull Request - State: closed - Opened by sunqm almost 6 years ago

#4 - Updates according to pyscf-1.6 release

Pull Request - State: closed - Opened by sunqm almost 6 years ago

#3 - AttributeError: 'function' object has no attribute 'func_code'

Issue - State: closed - Opened by hungpham2017 over 6 years ago - 4 comments

#2 - fix a missing function call

Pull Request - State: closed - Opened by jhrmnn over 7 years ago

#1 - refactor to support python 3

Pull Request - State: closed - Opened by jhrmnn over 7 years ago