Ecosyste.ms: Issues

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GitHub / matthewrhermes/mrh issues and pull requests

#100 - HessOp 3 and constructor offload

Pull Request - State: closed - Opened by valay1 7 months ago

#100 - HessOp 3 and constructor offload

Pull Request - State: closed - Opened by valay1 7 months ago

#99 - offloading microcycles (Hess Op 3 and constructor)

Pull Request - State: closed - Opened by valay1 7 months ago - 1 comment

#99 - offloading microcycles (Hess Op 3 and constructor)

Pull Request - State: closed - Opened by valay1 7 months ago - 1 comment

#98 - Microcycle offload

Pull Request - State: closed - Opened by valay1 7 months ago - 1 comment

#97 - gpu update

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

#96 - Question: Optimized LAS Orbitals

Issue - State: closed - Opened by JangidBhavnesh 8 months ago - 4 comments

#96 - Question: Optimized LAS Orbitals

Issue - State: closed - Opened by JangidBhavnesh 8 months ago - 4 comments

#95 - LASSCF 3-RDMs

Pull Request - State: closed - Opened by shreya-chem 8 months ago - 1 comment

#95 - LASSCF 3-RDMs

Pull Request - State: closed - Opened by shreya-chem 8 months ago - 1 comment

#94 - LASCI at gamma point

Pull Request - State: closed - Opened by JangidBhavnesh 8 months ago

#94 - LASCI at gamma point

Pull Request - State: closed - Opened by JangidBhavnesh 8 months ago

#93 - LASCI at gamma point

Pull Request - State: closed - Opened by JangidBhavnesh 8 months ago - 1 comment

#93 - LASCI at gamma point

Pull Request - State: closed - Opened by JangidBhavnesh 8 months ago - 1 comment

#92 - gpudev update

Pull Request - State: closed - Opened by cjknight 8 months ago

#92 - gpudev update

Pull Request - State: closed - Opened by cjknight 8 months ago

#91 - LASSIS spin_shuffle_ci_ nonsinglet ref case not handled

Issue - State: closed - Opened by JangidBhavnesh 8 months ago - 5 comments

#91 - LASSIS spin_shuffle_ci_ nonsinglet ref case not handled

Issue - State: closed - Opened by JangidBhavnesh 8 months ago - 5 comments

#90 - LASSIS memory management

Issue - State: open - Opened by MatthewRHermes 9 months ago - 1 comment
Labels: scalability

#90 - LASSIS memory management

Issue - State: open - Opened by MatthewRHermes 9 months ago - 1 comment
Labels: scalability

#89 - Adding keyword to plot only active space orbitals

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

#89 - Adding keyword to plot only active space orbitals

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

#88 - ExtremelyAsyn -restart tested

Pull Request - State: closed - Opened by joannaqw 9 months ago - 3 comments

#88 - ExtremelyAsyn -restart tested

Pull Request - State: closed - Opened by joannaqw 9 months ago - 3 comments

#87 - Convergence issues with LASSIS

Issue - State: open - Opened by JangidBhavnesh 9 months ago - 8 comments
Labels: convergence issues

#87 - Convergence issues with LASSIS

Issue - State: open - Opened by JangidBhavnesh 9 months ago - 8 comments
Labels: convergence issues

#86 - LASSISrq can't get q CI vectors in some cases due to "QR decomposition removed..."

Issue - State: closed - Opened by JangidBhavnesh 9 months ago - 14 comments
Labels: bug, convergence issues

#86 - LASSISrq can't get q CI vectors in some cases due to "QR decomposition removed..."

Issue - State: closed - Opened by JangidBhavnesh 9 months ago - 14 comments
Labels: bug, convergence issues

#85 - LASSIrq scanner

Pull Request - State: closed - Opened by valay1 9 months ago - 1 comment

#84 - LASSIS with ncharge and nspin error

Issue - State: closed - Opened by valay1 9 months ago - 3 comments

#83 - Question: Is their an implementation to obtain the 1RDMs and 2RDMs of LAS-UCC ?

Issue - State: closed - Opened by JangidBhavnesh 9 months ago - 2 comments
Labels: question

#83 - Question: Is their an implementation to obtain the 1RDMs and 2RDMs of LAS-UCC ?

Issue - State: closed - Opened by JangidBhavnesh 9 months ago - 2 comments
Labels: question

#82 - LASSCF_rdm is now a subclass of LASCI;use h5py to read/load rmds;

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

#82 - LASSCF_rdm is now a subclass of LASCI;use h5py to read/load rmds;

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

#81 - [LASSIS] Still need to implement nfrags > 3

Issue - State: closed - Opened by MatthewRHermes 10 months ago - 1 comment
Labels: enhancement, experimental method

#81 - [LASSIS] Still need to implement nfrags > 3

Issue - State: closed - Opened by MatthewRHermes 10 months ago - 1 comment
Labels: enhancement, experimental method

#80 - [LASSIS] the number of charge-transfer roots is computed in an indefensibly arbitrary way

Issue - State: closed - Opened by MatthewRHermes 10 months ago - 3 comments
Labels: experimental method

#80 - [LASSIS] the number of charge-transfer roots is computed in an indefensibly arbitrary way

Issue - State: closed - Opened by MatthewRHermes 10 months ago - 3 comments
Labels: experimental method

#79 - Create lasscf.py

Pull Request - State: closed - Opened by shreya-chem 10 months ago

#79 - Create lasscf.py

Pull Request - State: closed - Opened by shreya-chem 10 months ago

#78 - [local state-averaging] LASSCF Hessian

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

#78 - [local state-averaging] LASSCF Hessian

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

#77 - [local state-averaging] H1EZipFCISolver member functions

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

#77 - [local state-averaging] H1EZipFCISolver member functions

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

#76 - GPU update

Pull Request - State: closed - Opened by cjknight 10 months ago

#75 - Inquiry of state-average LASSCF

Issue - State: closed - Opened by zhaivanczha 10 months ago - 5 comments

#74 - LASSI-PDFT updated the framework & example

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

#73 - Uncontrolled memory usage in lasscf_async using conventional two-electron integrals

Issue - State: closed - Opened by MatthewRHermes 10 months ago - 1 comment
Labels: scalability

#72 - Passing of ci argument in lassi.LASSI()

Issue - State: closed - Opened by dking072 10 months ago - 3 comments
Labels: code hygiene

#72 - Passing of ci argument in lassi.LASSI()

Issue - State: closed - Opened by dking072 10 months ago - 3 comments
Labels: code hygiene

#71 - Analysis of LASSI wavefunction not as expected

Issue - State: closed - Opened by valay1 11 months ago - 2 comments
Labels: question

#70 - CI Vector Indeces Permuted in LASSI CI Vectors

Issue - State: closed - Opened by dking072 11 months ago - 3 comments
Labels: bug

#70 - CI Vector Indeces Permuted in LASSI CI Vectors

Issue - State: closed - Opened by dking072 11 months ago - 3 comments
Labels: bug

#68 - LASCI Convergence issue within LASSI[r,nmax]

Issue - State: closed - Opened by valay1 11 months ago - 7 comments
Labels: convergence issues, experimental method

#68 - LASCI Convergence issue within LASSI[r,nmax]

Issue - State: closed - Opened by valay1 11 months ago - 7 comments
Labels: convergence issues, experimental method

#67 - reshape vk and remove mode_getjk

Pull Request - State: closed - Opened by cjknight 11 months ago - 2 comments

#67 - reshape vk and remove mode_getjk

Pull Request - State: closed - Opened by cjknight 11 months ago - 2 comments

#66 - Fix CI/CD failing

Pull Request - State: closed - Opened by matthew-hennefarth 11 months ago

#65 - Memory Issue

Issue - State: closed - Opened by JangidBhavnesh 12 months ago - 1 comment

#64 - Migrate CMS-PDFT to PySCF-forge

Pull Request - State: closed - Opened by matthew-hennefarth 12 months ago - 3 comments

#64 - Migrate CMS-PDFT to PySCF-forge

Pull Request - State: closed - Opened by matthew-hennefarth 12 months ago - 3 comments

#63 - Migrate SA-CASSCF to PySCF

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

#62 - Migrate NACs to PySCF and PySCF-forge

Issue - State: closed - Opened by matthew-hennefarth 12 months ago - 2 comments

#62 - Migrate NACs to PySCF and PySCF-forge

Issue - State: closed - Opened by matthew-hennefarth 12 months ago - 2 comments

#61 - gpu branch and get_jk indexing

Issue - State: closed - Opened by MatthewRHermes 12 months ago - 2 comments
Labels: question, code hygiene

#61 - gpu branch and get_jk indexing

Issue - State: closed - Opened by MatthewRHermes 12 months ago - 2 comments
Labels: question, code hygiene

#60 - gpudev updates

Pull Request - State: closed - Opened by cjknight 12 months ago

#60 - gpudev updates

Pull Request - State: closed - Opened by cjknight 12 months ago

#59 - Question: fix_spin_ option in las

Issue - State: closed - Opened by JangidBhavnesh 12 months ago - 2 comments

#59 - Question: fix_spin_ option in las

Issue - State: closed - Opened by JangidBhavnesh 12 months ago - 2 comments

#58 - LASSI diagonalization step

Issue - State: closed - Opened by JangidBhavnesh 12 months ago - 5 comments

#58 - LASSI diagonalization step

Issue - State: closed - Opened by JangidBhavnesh 12 months ago - 5 comments

#57 - Missing keyword arguments in .lasci_

Issue - State: closed - Opened by dking072 about 1 year ago - 1 comment
Labels: bug

#57 - Missing keyword arguments in .lasci_

Issue - State: closed - Opened by dking072 about 1 year ago - 1 comment
Labels: bug

#56 - How to analyze the natural orb. occupation number or diradical character for LASSI state?

Issue - State: closed - Opened by JangidBhavnesh about 1 year ago - 2 comments
Labels: question

#56 - How to analyze the natural orb. occupation number or diradical character for LASSI state?

Issue - State: closed - Opened by JangidBhavnesh about 1 year ago - 2 comments
Labels: question

#55 - Error in converging the lassis

Issue - State: closed - Opened by JangidBhavnesh about 1 year ago - 5 comments
Labels: convergence issues, experimental method

#55 - Error in converging the lassis

Issue - State: closed - Opened by JangidBhavnesh about 1 year ago - 5 comments
Labels: convergence issues, experimental method

#54 - FCISolver expects max_memory = remaining memory in PySCF

Issue - State: open - Opened by joannaqw about 1 year ago - 8 comments
Labels: code hygiene

#54 - FCISolver expects max_memory = remaining memory in PySCF

Issue - State: open - Opened by joannaqw about 1 year ago - 8 comments
Labels: code hygiene

#53 - Incomplete support of Abelian point-group symmetry in LASSCF and LASSI

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

#53 - Incomplete support of Abelian point-group symmetry in LASSCF and LASSI

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

#52 - ValueError and AssertionError with lasscf_guess.py

Issue - State: closed - Opened by joannaqw about 1 year ago - 6 comments
Labels: enhancement

#52 - ValueError and AssertionError with lasscf_guess.py

Issue - State: closed - Opened by joannaqw about 1 year ago - 6 comments
Labels: enhancement

#51 - GPU update

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

#51 - GPU update

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

#49 - more max_memory

Pull Request - State: closed - Opened by cjknight about 1 year ago - 2 comments

#49 - more max_memory

Pull Request - State: closed - Opened by cjknight about 1 year ago - 2 comments

#48 - FCI csf_solver memory usage

Issue - State: open - Opened by MatthewRHermes about 1 year ago - 1 comment
Labels: scalability

#46 - hard limit on fragment numbers in LASSI

Issue - State: open - Opened by MatthewRHermes about 1 year ago
Labels: scalability

#46 - hard limit on fragment numbers in LASSI

Issue - State: open - Opened by MatthewRHermes about 1 year ago
Labels: scalability

#45 - LASSCF localize_init_guess can't always preserve an ROHF wave function.

Issue - State: open - Opened by MatthewRHermes about 1 year ago - 1 comment
Labels: enhancement, convergence issues

#45 - LASSCF localize_init_guess can't always preserve an ROHF wave function.

Issue - State: open - Opened by MatthewRHermes about 1 year ago - 1 comment
Labels: enhancement, convergence issues

#44 - Fix CSF solver symmetry `max_memory` bug

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

#43 - CSF Solver `max_memory` bug

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