Ecosyste.ms: Issues

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

GitHub / FermiQC/Fermi.jl issues and pull requests

#142 - criteria for oda damping value

Issue - State: open - Opened by thudjx 5 months ago - 1 comment

#141 - MCSCF structure

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

#140 - OutOfMemoryError ?

Issue - State: open - Opened by Nick-Mul 11 months ago - 1 comment

#138 - Question

Issue - State: open - Opened by Nick-Mul over 1 year ago - 1 comment
Labels: good first issue, New Implementation

#136 - energy difference

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

#134 - New tag - 0.5.0

Pull Request - State: open - Opened by gustavojra about 2 years ago - 1 comment

#132 - TBLIS issue

Issue - State: open - Opened by MarkoHorbatsch about 2 years ago - 1 comment

#131 - FCI + Fix to DirectRHF

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

#129 - Gradient macro for general finite differences and analytic RHF gradients

Pull Request - State: closed - Opened by hfmull over 2 years ago - 4 comments

#127 - Separating Vnuc from Fermi.Molecule for coming gradient work

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

#126 - IntegralHelper -- Generating Integrals

Issue - State: open - Opened by gustavojra over 2 years ago

#123 - Tblis purge

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

#121 - Molecular Hamiltonian as LinearMap?

Issue - State: open - Opened by msmerlak over 2 years ago - 2 comments

#120 - supporting AtomsBase

Issue - State: open - Opened by rkurchin over 2 years ago - 3 comments

#119 - RHF with H2 errors

Issue - State: open - Opened by mtfishman over 2 years ago - 7 comments
Labels: good first issue, HartreeFock

#118 - Non-concrete `Atom` types in `Molecule`

Issue - State: open - Opened by thchr over 2 years ago - 3 comments

#116 - One- and two-body integrals from Hartree-Fock

Issue - State: closed - Opened by mtfishman over 2 years ago - 1 comment

#115 - Documentation

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

#114 - Major refactorization: AO Integrals moved into GaussianBasis.jl

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

#113 - Drop `deps/build.jl`

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

#112 - Use libcint_jll instead of cmake in deps/build.jl (#111)

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

#111 - libcint: use Julia Artifact libcint_jll.jl

Issue - State: closed - Opened by carstenbauer over 2 years ago - 1 comment

#110 - New tests and GaussianBasis.jl

Pull Request - State: closed - Opened by gustavojra almost 3 years ago - 1 comment

#107 - (T) improved, new implementations added

Pull Request - State: closed - Opened by gustavojra almost 3 years ago - 2 comments

#106 - Desireble feature: Projected CC amplitudes

Issue - State: open - Opened by gustavojra about 3 years ago
Labels: CoupledCluster

#105 - Orbitals objects are not within "best practices"

Issue - State: open - Opened by gustavojra about 3 years ago
Labels: enhancement

#104 - Reformulate `BasisSet` fields

Issue - State: closed - Opened by gustavojra about 3 years ago - 1 comment
Labels: enhancement

#103 - Remove `molecule` from `IntegralHelper`

Issue - State: open - Opened by gustavojra about 3 years ago
Labels: enhancement

#102 - Separate `get_scf_alg` into `get_uhf_alg` and `get_rhf_alg`

Issue - State: closed - Opened by gustavojra about 3 years ago
Labels: enhancement, good first issue, HartreeFock

#101 - Spin contamination

Issue - State: open - Opened by gustavojra about 3 years ago
Labels: enhancement, good first issue, HartreeFock

#100 - Finite Difference Gradients

Issue - State: open - Opened by gustavojra about 3 years ago
Labels: Gradients

#99 - CompatHelper: add new compat entry for "Memoize" at version "0.4"

Pull Request - State: closed - Opened by github-actions[bot] about 3 years ago - 2 comments

#98 - DF and SparseERI for UHF

Pull Request - State: closed - Opened by sgoodlett about 3 years ago - 2 comments

#97 - UHF implementation

Pull Request - State: closed - Opened by sgoodlett about 3 years ago - 2 comments
Labels: New Method, New Implementation

#96 - Improve Error messages

Issue - State: closed - Opened by gustavojra over 3 years ago - 1 comment
Labels: enhancement

#95 - Base.show needs to pass io

Issue - State: closed - Opened by gustavojra over 3 years ago

#94 - More tests

Pull Request - State: closed - Opened by gustavojra over 3 years ago - 1 comment

#93 - CompatHelper: add new compat entry for "Strided" at version "1"

Pull Request - State: closed - Opened by github-actions[bot] over 3 years ago - 1 comment

#92 - CompatHelper: add new compat entry for "PrettyTables" at version "1"

Pull Request - State: closed - Opened by github-actions[bot] over 3 years ago - 1 comment

#91 - Tests for Integrals.jl

Pull Request - State: closed - Opened by gustavojra over 3 years ago - 1 comment

#90 - New docsstrings

Pull Request - State: closed - Opened by gustavojra over 3 years ago - 1 comment

#89 - New documentations and clean up!

Pull Request - State: closed - Opened by gustavojra over 3 years ago - 1 comment

#88 - Fix docs

Pull Request - State: closed - Opened by gustavojra over 3 years ago

#87 - New docs for home page

Pull Request - State: closed - Opened by gustavojra over 3 years ago - 1 comment

#86 - New tests for Arrays

Pull Request - State: closed - Opened by gustavojra over 3 years ago - 1 comment

#85 - Fermi.Error removed

Pull Request - State: closed - Opened by gustavojra over 3 years ago - 1 comment

#82 - Fixing tests for @get

Pull Request - State: closed - Opened by gustavojra over 3 years ago - 1 comment

#81 - Small fixes

Pull Request - State: closed - Opened by gustavojra over 3 years ago

#80 - Single precision implemented

Pull Request - State: closed - Opened by gustavojra over 3 years ago

#79 - Deploy docs

Pull Request - State: closed - Opened by gustavojra over 3 years ago

#77 - Lints removed

Pull Request - State: closed - Opened by gustavojra over 3 years ago

#76 - CompatHelper: bump compat for "MPI" to "0.17"

Pull Request - State: closed - Opened by github-actions[bot] over 3 years ago

#75 - CompatHelper: bump compat for "PrettyTables" to "1.0"

Pull Request - State: closed - Opened by github-actions[bot] over 3 years ago

#73 - CompatHelper: bump compat for "IterativeSolvers" to "0.9"

Pull Request - State: closed - Opened by github-actions[bot] over 3 years ago

#72 - Changes to logo

Pull Request - State: closed - Opened by gustavojra over 3 years ago - 1 comment

#70 - Add one extra standard basis set for testing

Pull Request - State: closed - Opened by gustavojra over 3 years ago - 1 comment

#69 - Libcint now used for integrals

Pull Request - State: closed - Opened by gustavojra over 3 years ago

#68 - CompatHelper: bump compat for "PrettyTables" to "1.0"

Pull Request - State: closed - Opened by github-actions[bot] over 3 years ago

#67 - CompatHelper: bump compat for "PrettyTables" to "0.12"

Pull Request - State: closed - Opened by github-actions[bot] over 3 years ago

#65 - Update TagBot.yml

Pull Request - State: closed - Opened by gustavojra over 3 years ago

#64 - TagBot trigger issue

Issue - State: closed - Opened by JuliaTagBot over 3 years ago - 6 comments

#63 - CompatHelper: bump compat for "LoopVectorization" to "0.12"

Pull Request - State: closed - Opened by github-actions[bot] over 3 years ago

#62 - CompatHelper: bump compat for "MPI" to "0.17"

Pull Request - State: closed - Opened by github-actions[bot] over 3 years ago

#61 - First batch towards 1.0

Pull Request - State: closed - Opened by gustavojra over 3 years ago - 1 comment

#60 - CompatHelper: bump compat for "ArnoldiMethod" to "0.2"

Pull Request - State: closed - Opened by github-actions[bot] over 3 years ago

#59 - CompatHelper: bump compat for "HDF5" to "0.15"

Pull Request - State: closed - Opened by github-actions[bot] over 3 years ago

#58 - CompatHelper: bump compat for "LoopVectorization" to "0.11"

Pull Request - State: closed - Opened by github-actions[bot] over 3 years ago

#57 - CompatHelper: bump compat for "LoopVectorization" to "0.10"

Pull Request - State: closed - Opened by github-actions[bot] over 3 years ago

#56 - CompatHelper: bump compat for "PrettyTables" to "0.11"

Pull Request - State: closed - Opened by github-actions[bot] over 3 years ago

#55 - CompatHelper: bump compat for "HDF5" to "0.15"

Pull Request - State: closed - Opened by github-actions[bot] over 3 years ago

#54 - CompatHelper: bump compat for "IterativeSolvers" to "0.9"

Pull Request - State: closed - Opened by github-actions[bot] almost 4 years ago

#53 - CompatHelper: bump compat for "ArnoldiMethod" to "0.1"

Pull Request - State: closed - Opened by github-actions[bot] almost 4 years ago

#52 - CompatHelper: bump compat for "LoopVectorization" to "0.9"

Pull Request - State: closed - Opened by github-actions[bot] almost 4 years ago

#51 - Major updates on ecCC

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

#50 - CompatHelper: bump compat for "HDF5" to "0.14"

Pull Request - State: closed - Opened by github-actions[bot] almost 4 years ago

#49 - CompatHelper: bump compat for "MPI" to "0.16"

Pull Request - State: closed - Opened by github-actions[bot] almost 4 years ago

#48 - CompatHelper: bump compat for "PrettyTables" to "0.10"

Pull Request - State: closed - Opened by github-actions[bot] almost 4 years ago

#47 - Error printing determinants at the end of CI computation

Issue - State: closed - Opened by gustavojra about 4 years ago - 2 comments
Labels: good first issue

#46 - raise ceiling for Lints to ^0.4

Pull Request - State: closed - Opened by mdav2 about 4 years ago

#45 - bump to v0.1.0

Pull Request - State: closed - Opened by mdav2 about 4 years ago

#44 - add normalize option, doc improvements

Pull Request - State: closed - Opened by mdav2 about 4 years ago

#43 - add doc workflow

Pull Request - State: closed - Opened by mdav2 about 4 years ago

#41 - Mysterious parameter in the RHF code

Issue - State: closed - Opened by gustavojra about 4 years ago - 3 comments
Labels: documentation, enhancement

#40 - Using RHF as a guess to new RHF is broken

Issue - State: closed - Opened by gustavojra about 4 years ago - 2 comments
Labels: bug