Ecosyste.ms: Issues

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GitLab.com / l_sim/bigdft-suite issues and pull requests

#288 - Update install reccommendations

Pull Request - State: opened - Opened by ljbeal over 1 year ago

#287 - Fix kpoints bug in preconditioner

Pull Request - State: merged - Opened by dcaliste over 1 year ago
Labels: bug, critical

#286 - Default linear profile values for Silicon

Pull Request - State: merged - Opened by wddawson over 1 year ago

#285 - Made double batched fft librart the default for SYCL on GPU and CPU.

Pull Request - State: opened - Opened by cbauinge over 1 year ago

#284 - Large rework unifying hamiltonian application for linear and cubic

Pull Request - State: opened - Opened by dcaliste over 1 year ago
Labels: API

#283 - Draft: Update ntpoly

Pull Request - State: opened - Opened by wddawson over 1 year ago

#282 - Important improvement of the energy reduction

Pull Request - State: merged - Opened by luigigenovese over 1 year ago

#281 - Fix directions for using upstream

Pull Request - State: merged - Opened by wddawson over 1 year ago

#280 - Cavity tests included for cubic scaling

Pull Request - State: merged - Opened by luigigenovese over 1 year ago

#279 - Correction of Linear Forces bug and initialization issues

Pull Request - State: merged - Opened by luigigenovese over 1 year ago

#278 - Fix H2-spin test

Pull Request - State: merged - Opened by dcaliste over 1 year ago
Labels: CI, bug

#277 - Correct zero initialisation in case of lr%hybrid_on == .true.

Pull Request - State: merged - Opened by dcaliste over 1 year ago
Labels: CI, bug, critical

#276 - allow to compile with nvidia compilers

Pull Request - State: merged - Opened by adegomme over 1 year ago

#275 - Update mac rc files to link libstd++

Pull Request - State: merged - Opened by wddawson over 1 year ago

#274 - Window problem solved

Pull Request - State: merged - Opened by luigigenovese over 1 year ago

#273 - Build-system and distribution-related fixes

Pull Request - State: opened - Opened by pouillon over 1 year ago - 3 comments

#272 - Small modification of hokusai rc file needed

Pull Request - State: merged - Opened by wddawson over 1 year ago

#271 - Windows restructuring and !266

Pull Request - State: merged - Opened by luigigenovese over 1 year ago - 1 comment

#269 - Update installation directions

Pull Request - State: merged - Opened by wddawson over 1 year ago

#268 - [sycl] Functional SYCL port

Pull Request - State: merged - Opened by cbauinge over 1 year ago

#267 - Draft: Correct Window Bug

Pull Request - State: merged - Opened by wddawson over 1 year ago - 1 comment

#266 - Rework `full_local_potential`

Pull Request - State: merged - Opened by dcaliste over 1 year ago - 2 comments

#265 - Add some linear tests in the CI and gather lzd initialisation routines into sysprop.f90

Pull Request - State: merged - Opened by dcaliste almost 2 years ago - 2 comments

#264 - numpy.float is deppreciated

Pull Request - State: merged - Opened by wddawson almost 2 years ago

#263 - Decorrelate lzd%nlr and orbs%norb

Pull Request - State: merged - Opened by dcaliste almost 2 years ago

#262 - Fix the spin crash in linear calculations

Pull Request - State: merged - Opened by dcaliste almost 2 years ago - 2 comments
Labels: bug, critical

#261 - Move more operations to locregs

Pull Request - State: merged - Opened by dcaliste almost 2 years ago - 3 comments

#260 - Use a unified file format for cubic and linear wavefunctions

Pull Request - State: merged - Opened by dcaliste almost 2 years ago - 5 comments

#259 - Fix cubic reformat and add a test.

Pull Request - State: merged - Opened by dcaliste almost 2 years ago

#258 - Devel

Pull Request - State: merged - Opened by luigigenovese almost 2 years ago

#257 - [bigdft] Reset gamma_mmp in forces before accumulating it.

Pull Request - State: merged - Opened by dcaliste almost 2 years ago
Labels: bug

#256 - Merges

Pull Request - State: merged - Opened by luigigenovese almost 2 years ago

#255 - Fixed some minor issues to enable ifort/ifx and newest nvcc compilation

Pull Request - State: merged - Opened by cbauinge almost 2 years ago

#254 - Move to locregs all communication operation on segments.

Pull Request - State: merged - Opened by dcaliste almost 2 years ago

#253 - RC File for Spring using CUDA

Pull Request - State: merged - Opened by wddawson almost 2 years ago

#252 - Fix: PyBigDFT depends on Futile for PyPi

Pull Request - State: merged - Opened by wddawson almost 2 years ago

#251 - Update charge_by_protonation

Pull Request - State: merged - Opened by samlipton almost 2 years ago - 11 comments

#250 - Some rework of the compress and uncompress routines

Pull Request - State: merged - Opened by dcaliste almost 2 years ago - 1 comment

#249 - Rework IO to hide wavefunction storage behind liborbs

Pull Request - State: merged - Opened by dcaliste almost 2 years ago

#248 - Solution for connection to gitlab.com from clab1

Pull Request - State: merged - Opened by luigigenovese almost 2 years ago

#247 - Solution for connection to gitlab.com from clab1

Pull Request - State: merged - Opened by luigigenovese almost 2 years ago

#246 - Rework linear forces to use PSP iterators.

Pull Request - State: merged - Opened by dcaliste almost 2 years ago - 1 comment
Labels: bug

#245 - Solved CI problem with blocked ssh machines

Pull Request - State: merged - Opened by luigigenovese almost 2 years ago

#244 - A few extra fixes for pypi distribution

Pull Request - State: merged - Opened by wddawson about 2 years ago

#243 - Introduce pure subroutine to iterate over segments

Pull Request - State: merged - Opened by dcaliste about 2 years ago

#242 - [futile] Fix pyscript test.

Pull Request - State: merged - Opened by dcaliste about 2 years ago
Labels: bug

#241 - Additionnal clean-up between BigDFT and liborbs

Pull Request - State: merged - Opened by dcaliste about 2 years ago

#239 - Added necessary files for pypi distribution

Pull Request - State: merged - Opened by wddawson about 2 years ago

#238 - Add a link to futile's api in the documentation

Pull Request - State: merged - Opened by wddawson about 2 years ago - 1 comment

#237 - Last merge before 1.9.3 (?)

Pull Request - State: merged - Opened by luigigenovese about 2 years ago

#236 - Fix Futile CI and Python compilation.

Pull Request - State: merged - Opened by dcaliste about 2 years ago
Labels: CI, Tests, bug

#235 - Liborbs installation fixes and unit test fix

Pull Request - State: merged - Opened by dcaliste about 2 years ago - 1 comment
Labels: bug

#234 - Fix flake warnings for latest distance update

Pull Request - State: merged - Opened by wddawson about 2 years ago - 2 comments

#233 - Fix formatting of ci_runners documentation

Pull Request - State: merged - Opened by wddawson about 2 years ago - 1 comment

#232 - Feature updates according to recent activities

Pull Request - State: merged - Opened by luigigenovese about 2 years ago

#231 - Accidently included an openbabel import in the rdkit module

Pull Request - State: merged - Opened by wddawson about 2 years ago

#230 - Regroupment of merges

Pull Request - State: merged - Opened by luigigenovese about 2 years ago

#229 - removing copyright symbol which causes compilation problems

Pull Request - State: merged - Opened by lratcliff about 2 years ago

#228 - Add a link to the colab on the documentation

Pull Request - State: merged - Opened by wddawson about 2 years ago

#227 - [PyBigDFT] Report error on opening postprocess file.

Pull Request - State: merged - Opened by dcaliste about 2 years ago - 1 comment

#226 - Cell distance across periodic boundaries

Pull Request - State: merged - Opened by wddawson about 2 years ago - 1 comment

#225 - Fix building of chess toolbox

Pull Request - State: merged - Opened by wddawson about 2 years ago

#224 - Atomic units are bohr, not angstrom

Pull Request - State: merged - Opened by wddawson about 2 years ago

#223 - recent modifications for the school

Pull Request - State: merged - Opened by luigigenovese about 2 years ago

#222 - NTPoly I/O

Pull Request - State: merged - Opened by lratcliff about 2 years ago

#221 - Solved get_posinp problem for rcov specification

Pull Request - State: merged - Opened by luigigenovese about 2 years ago

#220 - Simplify database code for postprocessor

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

#219 - Reworking of the Linear Scaling calculation tutorial

Pull Request - State: merged - Opened by luigigenovese about 2 years ago

#218 - Add school/Intro

Pull Request - State: merged - Opened by samlipton about 2 years ago

#217 - Add school/Intro

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

#216 - Add Introduction

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

#214 - Bug fixes for MRChem Interoperability

Pull Request - State: merged - Opened by wddawson about 2 years ago

#213 - Devel

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

#212 - First school session reviewed

Pull Request - State: merged - Opened by luigigenovese about 2 years ago

#211 - Correct simple warnings.

Pull Request - State: merged - Opened by dcaliste about 2 years ago

#210 - Remove chess python modules which are now part of BigDFT

Pull Request - State: merged - Opened by wddawson about 2 years ago

#209 - Fix CI issue with subrepo and reenable OpenCL builds

Pull Request - State: merged - Opened by dcaliste about 2 years ago - 1 comment
Labels: CI, bug

#208 - Interoperability with DFTB+ and MRChem

Pull Request - State: merged - Opened by wddawson about 2 years ago

#207 - Modifications of the build system for containerization

Pull Request - State: merged - Opened by luigigenovese about 2 years ago

#206 - [bigdft] Accept source: keyword in psp YAML definition.

Pull Request - State: merged - Opened by dcaliste about 2 years ago - 2 comments
Labels: enhancement

#205 - [bigdft] Allow long atom names.

Pull Request - State: merged - Opened by dcaliste about 2 years ago
Labels: enhancement

#204 - Clean-up locreg type

Pull Request - State: merged - Opened by dcaliste about 2 years ago - 2 comments

#202 - Cleanup colors

Pull Request - State: merged - Opened by wddawson about 2 years ago

#201 - RemoteRunner and RemoteDataset bugfix and feature update

Pull Request - State: merged - Opened by ljbeal about 2 years ago

#200 - 1.9.3 version merged in the trunk

Pull Request - State: merged - Opened by luigigenovese over 2 years ago - 1 comment

#199 - Included the implicit solvation tutorial for the school

Pull Request - State: merged - Opened by giuseppe.fisicaro over 2 years ago - 2 comments

#198 - Fill in some documentation

Pull Request - State: merged - Opened by wddawson over 2 years ago

#197 - C++11 flags for Mac-Clang and Hokusai-Intel

Pull Request - State: merged - Opened by wddawson over 2 years ago

#196 - Modifications of the Build System

Pull Request - State: merged - Opened by luigigenovese over 2 years ago

#195 - Lint upstream

Pull Request - State: merged - Opened by wddawson over 2 years ago

#194 - Build System Modifications

Pull Request - State: merged - Opened by wddawson over 2 years ago

#193 - Tutorial

Pull Request - State: merged - Opened by samlipton over 2 years ago - 3 comments

#192 - Bristol school notebooks

Pull Request - State: merged - Opened by wddawson over 2 years ago

#191 - PyBigDFT Improvements

Pull Request - State: merged - Opened by wddawson over 2 years ago - 2 comments

#190 - Out source `liborbs`

Pull Request - State: merged - Opened by dcaliste over 2 years ago - 2 comments
Labels: API

#189 - Recent interop inclusions

Pull Request - State: merged - Opened by luigigenovese over 2 years ago

#188 - Aluminum NLCC pseudopotential missing new line at the end of file

Pull Request - State: merged - Opened by wddawson over 2 years ago