Ecosyste.ms: Issues

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GitHub / evaleev/libint issues and pull requests

#348 - fix CI?

Pull Request - State: open - Opened by loriab 2 months ago - 1 comment

#347 - Bump actions/download-artifact from 3 to 4.1.7 in /.github/workflows

Pull Request - State: closed - Opened by dependabot[bot] 2 months ago - 2 comments
Labels: dependencies

#346 - Support for SAP integrals

Pull Request - State: open - Opened by kshitij-05 3 months ago

#345 - Fixes Molden file generation for solid harmonic bases

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

#344 - libint-compiler: Fix build on mingw-w64

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

#343 - Couldn't clone libint repo on Windows

Issue - State: closed - Opened by MehdiChinoune 5 months ago - 1 comment

#342 - [cmake] Fix building on MinGW-w64

Pull Request - State: closed - Opened by MehdiChinoune 5 months ago - 2 comments

#341 - Error during installation...

Issue - State: open - Opened by Physfock 6 months ago - 1 comment

#340 - Allow access to Cartesian multipole derivatives

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

#339 - check CI status

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

#338 - can't cross compiling for Android

Issue - State: open - Opened by leleliu008 6 months ago - 2 comments

#337 - replace _MSC_VER with WIN32 in boys.h

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

#336 - Compact automatic auxiliary basis sets

Issue - State: open - Opened by susilehtola 8 months ago

#335 - l->symbol maps condensed to 1 definition for non-Python code

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

#334 - bump Catch2 to 2.13.10, resolves #328

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

#332 - Can't use Boost build using CMake (aka modularized Boost)

Issue - State: closed - Opened by evaleev 9 months ago - 1 comment

#331 - add soversion to lone shared lib

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

#330 - Libint2 library is not soversioned

Issue - State: closed - Opened by susilehtola 9 months ago - 1 comment

#329 - increase tenno function interpolation table to support m<=36

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

#328 - Update catch.hpp

Issue - State: closed - Opened by hrnagel 9 months ago - 1 comment

#326 - stochastic failures of tests/eri

Issue - State: closed - Opened by evaleev 9 months ago

#325 - AM symbols list

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

#323 - erf-attenuated nuclear integrals

Issue - State: closed - Opened by philippwo 10 months ago - 2 comments

#322 - update libtool to 2.4.7 + update config.{guess,sub} to 2024-01-01

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

#321 - `config.{sub,guess}` are out of date

Issue - State: closed - Opened by evaleev 10 months ago - 1 comment

#320 - make fails if `python` is not found

Issue - State: closed - Opened by hejamu 10 months ago - 3 comments

#319 - fix CI for setuptools=69

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

#318 - mac+shared+fortran broken

Pull Request - State: open - Opened by loriab 10 months ago - 6 comments

#317 - full cmake 7/N: library

Pull Request - State: open - Opened by loriab 11 months ago

#316 - use bzip2 for exported libraries to save space

Issue - State: open - Opened by evaleev 11 months ago - 3 comments

#315 - full cmake 6/N: generator

Pull Request - State: open - Opened by loriab 11 months ago

#314 - full cmake 5/N: prerequisites

Pull Request - State: open - Opened by loriab 11 months ago

#313 - full cmake 4/N: remainder of config.h

Pull Request - State: open - Opened by loriab 11 months ago

#312 - full cmake 3/N: orderings and configuration passing

Pull Request - State: open - Opened by loriab 11 months ago

#311 - clang-format.sh uses bash

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

#310 - clang-format.sh only works with shells supporting `[[ ]]` conditionals

Issue - State: closed - Opened by evaleev 11 months ago - 2 comments

#309 - full cmake 2/N: integral classes and AM configuration

Pull Request - State: open - Opened by loriab 11 months ago - 1 comment

#308 - Assertion failure crash while computing 3-center ERI derivatives

Issue - State: closed - Opened by smparker 11 months ago - 5 comments

#307 - fixup `dvi` and `html` builds in `progman`

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

#306 - Library has no soversion

Issue - State: closed - Opened by susilehtola 11 months ago - 5 comments

#305 - disables detection/use of `latex2html` by default

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

#304 - Reorder W integrals

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

#303 - it straight up doesn't work

Issue - State: closed - Opened by 33MarGomez 11 months ago - 2 comments

#302 - Update solidharmonics.h

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

#301 - HTML documentation isn't generated

Issue - State: open - Opened by susilehtola 11 months ago - 6 comments

#300 - release 2.8.1

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

#299 - full cmake 1/N: git and ref in configuration.cc

Pull Request - State: closed - Opened by loriab 11 months ago - 4 comments

#298 - 2.8.0 release

Issue - State: closed - Opened by evaleev 11 months ago - 8 comments

#297 - ... and clang-format for all

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

#296 - copyright year bump to 2024

Issue - State: closed - Opened by evaleev 11 months ago - 1 comment

#295 - copyright year bump to 2023

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

#294 - need to clang-format

Issue - State: closed - Opened by evaleev 11 months ago - 3 comments

#293 - read Gaussian basis set files with `L>=7` AOs correctly

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

#292 - Gaussian basis set import does not work for `L>=7`

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

#291 - compiler buildable with `-Wall Werror -std=c++11`

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

#290 - [ci] hardwire python path in `build_repo`

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

#289 - fix DIIS initialization

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

#287 - Sigma

Pull Request - State: closed - Opened by loriab 12 months ago - 5 comments

#286 - minor text fixes

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

#285 - fixup #271

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

#284 - added clang-format tooling/dox

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

#283 - Set pybind11 to ValeevGroup/v2.11

Pull Request - State: closed - Opened by asadchev 12 months ago - 9 comments

#282 - Delete capital filenames

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

#281 - Automatic Density Fitting basis generator

Pull Request - State: closed - Opened by kshitij-05 about 1 year ago - 4 comments

#280 - try to fix CI by avoiding py312, take 2

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

#279 - Fix error in erf/erfc integrals

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

#278 - Diagonal elements of my molecular hessian are incorrect

Issue - State: closed - Opened by FreemanTheMaverick about 1 year ago - 5 comments

#277 - Patch to circumvent #274

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

#276 - refactor: always use `std::shared_ptr`

Pull Request - State: closed - Opened by e-kwsm about 1 year ago - 1 comment

#275 - build(pybind11): bump minimum version to v2.10.0

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

#274 - python 3.12

Issue - State: open - Opened by loriab about 1 year ago - 6 comments

#273 - 1-e σpVσp

Pull Request - State: closed - Opened by evaleev about 1 year ago - 25 comments

#272 - 1 body derivatives issue

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

#271 - test solid harmonic ordering runtime switchable

Pull Request - State: closed - Opened by loriab about 1 year ago - 7 comments

#270 - adapt Libint library for Windows

Pull Request - State: closed - Opened by loriab about 1 year ago - 10 comments

#269 - gss/sss (solid harmonic ordering) runtime switchable

Pull Request - State: closed - Opened by loriab about 1 year ago - 6 comments

#268 - update pybind11, confirmed fixes CI Mac

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

#267 - Integrals of BF with several primitives seem to evaluate only one

Issue - State: closed - Opened by HalblauterPC over 1 year ago - 3 comments

#266 - What is Shell.contr used for?

Issue - State: closed - Opened by FreemanTheMaverick over 1 year ago - 1 comment
Labels: question

#263 - Memory leak in simplified fock routine

Pull Request - State: closed - Opened by roman-ellerbrock over 1 year ago - 2 comments

#262 - refactor(IsSafePtr): comply with type_traits

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

#261 - fix ngroupdiis initialization

Pull Request - State: closed - Opened by tjira almost 2 years ago

#260 - Build on PPC segfaults

Issue - State: open - Opened by barracuda156 almost 2 years ago

#259 - cmake harness, 2023 edition

Pull Request - State: open - Opened by loriab almost 2 years ago - 18 comments

#258 - prefer existing Boost::boost target

Pull Request - State: closed - Opened by evaleev almost 2 years ago

#257 - Add cc-pvtz-mini.g94

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

#256 - update python build instructions

Pull Request - State: closed - Opened by ajaypanyala about 2 years ago

#255 - improvements related to `throw`

Pull Request - State: closed - Opened by e-kwsm about 2 years ago

#254 - cmake option to enforce bundled boost

Pull Request - State: closed - Opened by ajaypanyala about 2 years ago

#253 - refactor: remove deprecated `std::unary_function`

Pull Request - State: closed - Opened by e-kwsm about 2 years ago

#252 - test-permute failure (Libint 2.7.2 with GCC-11.3.0)

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

#251 - fix stg ints for T>1024

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

#250 - Build Libint2 with angular momentum of 10

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