MRChemSoft/mrcpp issues and pull requests

#212 - Vecmult

Pull Request - State: open - Opened by gitpeterwind 12 months ago - 1 comment
Labels: WIP

#211 - Port mrcpp to Catch v3

Issue - State: open - Opened by susilehtola 12 months ago

#210 - mrcpp v2

Issue - State: open - Opened by ilfreddy about 1 year ago

#209 - Changing occupancies from integer to double

Pull Request - State: open - Opened by lratcliff about 1 year ago

#208 - Bug fix: row/col mixup

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

#207 - Add getChildPts and getQuadPts methods to MWNode for VAMPyR

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

#206 - CartesianConvolution operator

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

#205 - bug fix

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

#204 - Preparing v1.4.2

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

#203 - Fix invalid read of coefChunk for coef-less nodes

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

#202 - Remove MSG_ABORT on MPI functions in non-MPI mode

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

#201 - Reintroduce build_prec for vampyr

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

#200 - Probable error with src/functions/BoysFunction.cpp

Issue - State: closed - Opened by Tenshi65535 over 1 year ago - 1 comment

#199 - Bug fix: scale -1 vector not incremented

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

#198 - first working version with parallel in mrcpp

Pull Request - State: closed - Opened by gitpeterwind almost 2 years ago - 1 comment

#197 - Negative scale on single root node

Pull Request - State: closed - Opened by stigrj about 2 years ago - 6 comments

#196 - Cleanups in convolution operators

Pull Request - State: closed - Opened by stigrj over 2 years ago - 8 comments

#195 - Tests fail on s390x architecture

Issue - State: open - Opened by susilehtola over 2 years ago - 5 comments

#194 - Fix compile failure on Fedora rawhide arising from missing includes

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

#193 - Preparing v1.4.1

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

#192 - Fix node stack buffer overflow, take 2

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

#191 - Static code analysis (MRCpp)

Issue - State: open - Opened by susilehtola over 2 years ago - 1 comment

#190 - Fix array overflow

Pull Request - State: closed - Opened by susilehtola over 2 years ago - 3 comments

#189 - Buffer overflow?

Issue - State: closed - Opened by susilehtola over 2 years ago - 6 comments

#188 - Catch

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

#187 - mrcpp-tests error

Issue - State: closed - Opened by susilehtola over 2 years ago

#186 - Eigen 3.4.0 dependency

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

#185 - Add Haar basis MW filters

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

#184 - Bugfix AnalyticAdaptor

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

#183 - Prepare v1.4.0

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

#182 - Get node center and bounds

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

#181 - Fix zenodo.yml to show all contributors in citation

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

#180 - Allow setting location of filters through an environment variable

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

#179 - Add convenience constructor for BoundingBox and MRA

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

#178 - MRCPP-2.0 wishlist

Issue - State: open - Opened by stigrj over 2 years ago
Labels: feature

#177 - FunctionTree evaluation

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

#176 - Bump Eigen dependency to 3.4.0

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

#175 - Replace rescale on basis by explicit translate and dilate

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

#174 - Rename scaling factor

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

#173 - Changes for upcoming VAMPyR update

Pull Request - State: closed - Opened by stigrj almost 3 years ago - 8 comments

#172 - Import fetch_eigen from MRChem

Pull Request - State: closed - Opened by stigrj about 3 years ago - 1 comment

#171 - Update license header

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

#170 - .clang format, longer lines and EndNodes in AppendTree

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

#169 - Refactor node

Pull Request - State: closed - Opened by stigrj over 3 years ago - 27 comments

#168 - Remove GenNode

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

#167 - Update FunctionTree.cpp

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

#166 - Node allocator

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

#165 - Tree coeff

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

#164 - Decommission Minazo

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

#163 - Update MWTree.cpp

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

#162 - Use std::array in NodeIndex

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

#161 - Fix GitHub actions

Pull Request - State: closed - Opened by robertodr over 3 years ago - 2 comments

#160 - Remove Travis in favor of GitHub actions

Pull Request - State: closed - Opened by robertodr over 3 years ago - 2 comments

#159 - Prepare v1.3.6

Pull Request - State: closed - Opened by stigrj over 3 years ago - 2 comments

#158 - Update README

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

#157 - Update .ci/Gemfile.lock to fix kramdown

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

#156 - Fix arch-flags

Pull Request - State: closed - Opened by stigrj over 3 years ago - 5 comments

#155 - Put OpenMP and MPI in INTERFACE

Pull Request - State: closed - Opened by robertodr over 3 years ago - 2 comments

#154 - Remove final qualifier for GaussFunc and GaussPoly

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

#153 - Fix discovery of OpenMP/MPI when using target

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

#152 - Some micro optimizations uncovered by MAQAO

Pull Request - State: closed - Opened by stigrj almost 4 years ago - 6 comments

#151 - Encapsulate MPI

Pull Request - State: closed - Opened by stigrj almost 4 years ago - 3 comments

#150 - Encapsulate OMP

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

#149 - More fixes for conda package

Pull Request - State: closed - Opened by robertodr almost 4 years ago - 3 comments

#148 - Vampyr needs getNodeTableSize and getNodesAtDepth

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

#147 - Export compiler flags with MRCPP CMake target

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

#146 - Miscellaneous fixes for building on conda-forge

Pull Request - State: closed - Opened by robertodr almost 4 years ago - 6 comments

#145 - Bugfix: maxNorms not initialized through SerialTree

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

#144 - Bump version to next pre-release

Pull Request - State: closed - Opened by stigrj almost 4 years ago - 1 comment

#143 - Build docs on modern Sphinx

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

#142 - Require python 3.6 to run setup

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

#141 - Release prep

Pull Request - State: closed - Opened by stigrj almost 4 years ago - 6 comments

#140 - Add .zenodo.json and remove AUTHORS

Pull Request - State: closed - Opened by stigrj about 4 years ago - 1 comment

#139 - Importing static lib

Issue - State: open - Opened by stigrj about 4 years ago
Labels: compilation

#138 - New release

Pull Request - State: closed - Opened by stigrj about 4 years ago - 2 comments

#137 - Add CircleCI config

Pull Request - State: closed - Opened by stigrj over 4 years ago - 1 comment

#136 - Testing

Pull Request - State: closed - Opened by stigrj over 4 years ago

#135 - Mapping of a function tree through a lambda function

Pull Request - State: closed - Opened by ilfreddy over 4 years ago - 9 comments

#134 - BugFix ZeroRange

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

#133 - More flags

Pull Request - State: closed - Opened by stigrj over 4 years ago - 3 comments

#132 - Update compiler flags

Pull Request - State: closed - Opened by stigrj over 4 years ago - 6 comments

#131 - MRA fix

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

#130 - Fix Eigen3 cmake as in MRChem

Pull Request - State: closed - Opened by ilfreddy over 4 years ago - 6 comments

#129 - Add apply_on_unit_cell method

Pull Request - State: closed - Opened by bjorgve over 4 years ago - 6 comments

#128 - Bump VERSION to next pre-release

Pull Request - State: closed - Opened by stigrj over 4 years ago - 1 comment

#127 - Variable prec

Pull Request - State: closed - Opened by gitpeterwind over 4 years ago - 6 comments

#126 - Update README.md

Pull Request - State: closed - Opened by stigrj over 4 years ago - 1 comment

#125 - RTD build

Pull Request - State: closed - Opened by stigrj over 4 years ago - 1 comment

#124 - API doc

Pull Request - State: closed - Opened by stigrj over 4 years ago - 6 comments

#123 - Bugfix: CMAKE_SOURCE_DIR -> PROJECT_SOURCE_DIR

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

#122 - add function override for project

Pull Request - State: closed - Opened by Gabrielgerez over 4 years ago - 3 comments

#121 - New override for project

Pull Request - State: closed - Opened by Gabrielgerez over 4 years ago - 3 comments

#120 - Some changes needed by VAMPyR

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

#119 - Update license year

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

#118 - Fix cubePlot grid

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

#117 - Get a DOI from Zenodo

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

#116 - Versioning

Pull Request - State: closed - Opened by stigrj over 4 years ago - 12 comments

#115 - Fix compilation with Ninja generator

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

#114 - Regenerate git info

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

#103 - MWFilters are only inclued in the source of MRCPP

Issue - State: closed - Opened by bjorgve over 4 years ago - 14 comments

GitHub / MRChemSoft/mrcpp issues and pull requests