Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / matthewrhermes/mrh issues and pull requests

#43 - CSF Solver `max_memory` bug

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

#42 - LASSCF Class seems broken?

Issue - State: closed - Opened by valay1 about 1 year ago - 2 comments

#42 - LASSCF Class seems broken?

Issue - State: closed - Opened by valay1 about 1 year ago - 2 comments

#41 - np version check fix

Pull Request - State: closed - Opened by JangidBhavnesh over 1 year ago - 8 comments

#40 - Regular update

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

#40 - Regular update

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

#39 - SOMF in LASSI

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

#38 - Initial commit of gpulib package

Pull Request - State: closed - Opened by cjknight over 1 year ago - 6 comments

#38 - Initial commit of gpulib package

Pull Request - State: closed - Opened by cjknight over 1 year ago - 6 comments

#37 - Question about `gen_g_hop` and testing `pdft_feff`

Issue - State: closed - Opened by matthew-hennefarth over 1 year ago - 10 comments

#37 - Question about `gen_g_hop` and testing `pdft_feff`

Issue - State: closed - Opened by matthew-hennefarth over 1 year ago - 10 comments

#36 - LASSI kernel updates

Pull Request - State: closed - Opened by JangidBhavnesh over 1 year ago - 4 comments

#36 - LASSI kernel updates

Pull Request - State: closed - Opened by JangidBhavnesh over 1 year ago - 4 comments

#34 - LASSCF make_casdm* functions have undefined behavior if local excitations are present

Issue - State: closed - Opened by MatthewRHermes over 1 year ago - 1 comment
Labels: enhancement, code hygiene

#34 - LASSCF make_casdm* functions have undefined behavior if local excitations are present

Issue - State: closed - Opened by MatthewRHermes over 1 year ago - 1 comment
Labels: enhancement, code hygiene

#33 - The my_pyscf/mcscf folder has too much stuff in it

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

#33 - The my_pyscf/mcscf folder has too much stuff in it

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

#32 - LASSI Kernel

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

#32 - LASSI Kernel

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

#31 - LASSI Kernel

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

#30 - Github actions doesn't actually use pyscf-version.txt

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

#29 - LASSCF chk not saving correct mo_coeffs

Issue - State: closed - Opened by MatthewRHermes over 1 year ago

#29 - LASSCF chk not saving correct mo_coeffs

Issue - State: closed - Opened by MatthewRHermes over 1 year ago

#28 - Cylindrical symmetry point groups incompatible with LAS

Issue - State: open - Opened by MatthewRHermes over 1 year ago
Labels: enhancement

#28 - Cylindrical symmetry point groups incompatible with LAS

Issue - State: open - Opened by MatthewRHermes over 1 year ago
Labels: enhancement

#27 - LASSI needs to be a method class

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

#27 - LASSI needs to be a method class

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

#26 - LASSI-PDFT Framework

Pull Request - State: closed - Opened by JangidBhavnesh over 1 year ago - 3 comments

#26 - LASSI-PDFT Framework

Pull Request - State: closed - Opened by JangidBhavnesh over 1 year ago - 3 comments

#25 - 1-RDM and 2-RDM for selected state?

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

#25 - 1-RDM and 2-RDM for selected state?

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

#24 - Issues with running LASSCF

Issue - State: closed - Opened by valay1 over 1 year ago - 2 comments

#24 - Issues with running LASSCF

Issue - State: closed - Opened by valay1 over 1 year ago - 2 comments

#23 - Added helper function in _dms for XMS, Linear etc.

Pull Request - State: closed - Opened by matthew-hennefarth about 2 years ago - 1 comment

#23 - Added helper function in _dms for XMS, Linear etc.

Pull Request - State: closed - Opened by matthew-hennefarth about 2 years ago - 1 comment

#22 - Undefined symbol when mrh compiled with MKL

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

#22 - Undefined symbol when mrh compiled with MKL

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

#21 - Incorporating SOC in lassi/lassi_op_o0

Pull Request - State: closed - Opened by teffanie over 2 years ago

#21 - Incorporating SOC in lassi/lassi_op_o0

Pull Request - State: closed - Opened by teffanie over 2 years ago

#20 - Allow mrh to build on MacOS

Pull Request - State: closed - Opened by matthew-hennefarth over 2 years ago

#20 - Allow mrh to build on MacOS

Pull Request - State: closed - Opened by matthew-hennefarth over 2 years ago

#19 - Update bra and kets declarations

Pull Request - State: closed - Opened by pcalio over 2 years ago

#19 - Update bra and kets declarations

Pull Request - State: closed - Opened by pcalio over 2 years ago

#18 - updated unittests for CMS-PDFT and SA-PDFT permanent and transition d…

Pull Request - State: closed - Opened by aolykhin over 2 years ago - 1 comment

#18 - updated unittests for CMS-PDFT and SA-PDFT permanent and transition d…

Pull Request - State: closed - Opened by aolykhin over 2 years ago - 1 comment

#17 - LASSI single-fragment edge case

Pull Request - State: closed - Opened by teffanie over 2 years ago

#17 - LASSI single-fragment edge case

Pull Request - State: closed - Opened by teffanie over 2 years ago

#16 - CMS-PDFT permanent and transition dipole moments

Pull Request - State: closed - Opened by aolykhin over 2 years ago - 5 comments

#16 - CMS-PDFT permanent and transition dipole moments

Pull Request - State: closed - Opened by aolykhin over 2 years ago - 5 comments

#15 - Allow user-defined cint directory in CMakeLists.txt

Pull Request - State: closed - Opened by jeanwsr over 2 years ago - 1 comment

#15 - Allow user-defined cint directory in CMakeLists.txt

Pull Request - State: closed - Opened by jeanwsr over 2 years ago - 1 comment

#14 - SA-CASSCF NACS Testing

Pull Request - State: closed - Opened by matthew-hennefarth over 2 years ago

#14 - SA-CASSCF NACS Testing

Pull Request - State: closed - Opened by matthew-hennefarth over 2 years ago

#13 - build errors

Issue - State: closed - Opened by tbhuber almost 3 years ago - 7 comments

#13 - build errors

Issue - State: closed - Opened by tbhuber almost 3 years ago - 7 comments

#12 - cmake problem with cint.h

Issue - State: closed - Opened by jeanwsr over 3 years ago - 1 comment

#12 - cmake problem with cint.h

Issue - State: closed - Opened by jeanwsr over 3 years ago - 1 comment

#11 - Problem with LASSCF([1, 1], [1, 1])

Issue - State: closed - Opened by ruthenium96 almost 4 years ago - 4 comments

#11 - Problem with LASSCF([1, 1], [1, 1])

Issue - State: closed - Opened by ruthenium96 almost 4 years ago - 4 comments

#10 - Problem with wfnsym_str in ROHF-vLASSCF calculation

Issue - State: closed - Opened by ruthenium96 almost 4 years ago - 2 comments

#10 - Problem with wfnsym_str in ROHF-vLASSCF calculation

Issue - State: closed - Opened by ruthenium96 almost 4 years ago - 2 comments

#9 - Lykhin/mcpdft elec dipole

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

#9 - Lykhin/mcpdft elec dipole

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

#8 - MC-DCFT and bugfix in molcas2pyscf

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

#7 - NaNs in h0 in detbasis

Issue - State: closed - Opened by meaganoakley almost 5 years ago - 14 comments

#7 - NaNs in h0 in detbasis

Issue - State: closed - Opened by meaganoakley almost 5 years ago - 14 comments

#6 - atol keyword unexpected

Issue - State: closed - Opened by meaganoakley almost 5 years ago - 2 comments

#6 - atol keyword unexpected

Issue - State: closed - Opened by meaganoakley almost 5 years ago - 2 comments

#5 - Odd number of electrons + newton postponed

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

#4 - integer for csfstring

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

#3 - Import bugfix: typo chempot_imp

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

#2 - destination for sys.append

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

#1 - error on line 966, in generate_frag_cas_guess

Issue - State: closed - Opened by SinaChini almost 6 years ago - 1 comment