elsi_project/elsi_interface issues and pull requests

#307 - [Bug Fixed]: Make C Tests for ChASE Depend on ChASE being Activated

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

#306 - [Bug Fixed]: Add a stub for ChASE in case that ChASE is disabled

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

#305 - Additions of DeltaSCF occupations

Pull Request - State: merged - Opened by sam-j-hall over 1 year ago

#304 - Allow CMake to find a compiler

Pull Request - State: opened - Opened by Flamefire over 1 year ago - 9 comments

#303 - Resolve "Addition of DeltaSCF occupations"

Pull Request - State: closed - Opened by sam-j-hall over 1 year ago

#302 - Include ChASE eigensolver into ELSI

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

#301 - add slate interface for matrix inverse

Pull Request - State: merged - Opened by yaoyi92 over 2 years ago

#300 - Set enable variables using cmake's logic

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

#299 - Set enable variables using cmake's logic

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

#298 - update doc and update version to 2.9.1

Pull Request - State: merged - Opened by yaoyi92 over 2 years ago

#297 - update changelog

Pull Request - State: merged - Opened by yaoyi92 over 2 years ago

#296 - Use single precision for transformation and back-transformation to standard eigenvalue problem

Pull Request - State: merged - Opened by yaoyi92 over 2 years ago

#295 - generalized interface for both i4 and i8 integers

Pull Request - State: merged - Opened by yaoyi92 over 2 years ago

#294 - Bálint Aradi: Add missing header include for PEXSI

Pull Request - State: merged - Opened by yaoyi92 over 2 years ago

#293 - update elsipy

Pull Request - State: merged - Opened by yaoyi92 over 2 years ago

#292 - Update NTPoly to 2.7.1

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

#291 - Complex Matrices From Eigenexa (version 2.11)

Pull Request - State: merged - Opened by wddawson over 2 years ago - 4 comments

#290 - Complex Matrices From Eigenexa (version 2.11)

Pull Request - State: closed - Opened by wddawson almost 3 years ago

#289 - Add new dm extrapolation interface for restarts

Pull Request - State: merged - Opened by Kokookster almost 3 years ago

#288 - Fix some bugs that appear through implementations in FHI-aims

Pull Request - State: merged - Opened by Kokookster almost 3 years ago

#287 - Export link dependencies as public rather than private

Pull Request - State: merged - Opened by awvwgk almost 3 years ago

#286 - Ruyi int8

Pull Request - State: merged - Opened by ruyisong almost 3 years ago

#285 - Add missing header include for PEXSI

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

#284 - Export link dependencies as public rather than private

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

#283 - Update version number to 2.8.2

Pull Request - State: closed - Opened by awvwgk almost 3 years ago

#282 - Ntpoly 2.7.0

Pull Request - State: merged - Opened by yaoyi92 almost 3 years ago

#281 - Upgrade NTPoly to Version 2.7.0

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

#280 - add Cholesky interface

Pull Request - State: merged - Opened by yaoyi92 about 3 years ago

#279 - CI works again

Pull Request - State: merged - Opened by yaoyi92 about 3 years ago

#278 - suggest blacs distribution

Pull Request - State: merged - Opened by yaoyi92 over 3 years ago

#277 - update error message for elsi_occ

Pull Request - State: merged - Opened by yaoyi92 over 3 years ago

#276 - Update output for occ error

Pull Request - State: merged - Opened by yaoyi92 over 3 years ago

#275 - Python io

Pull Request - State: merged - Opened by yaoyi92 over 3 years ago

#274 - WIP: XL-BOMD functionality that deals with Ovlp and DM quantities

Pull Request - State: opened - Opened by klion93 over 3 years ago

#273 - add an example script to read elsi matrices into python

Pull Request - State: merged - Opened by yaoyi92 over 3 years ago

#272 - update manual

Pull Request - State: merged - Opened by yaoyi92 over 3 years ago

#271 - update to v2.8.0

Pull Request - State: merged - Opened by yaoyi92 over 3 years ago

#270 - Occ number non aufbau

Pull Request - State: merged - Opened by yaoyi92 over 3 years ago

#269 - Frozen core fixes

Pull Request - State: merged - Opened by vwzyu over 3 years ago

#268 - Compute "+V" in frozen core more efficiently

Pull Request - State: merged - Opened by vwzyu over 3 years ago

#267 - Frozen core

Pull Request - State: merged - Opened by vwzyu over 3 years ago

#266 - Use OpenMPI 4.1.0 in CI

Pull Request - State: merged - Opened by vwzyu over 3 years ago

#265 - Update year to 2021

Pull Request - State: merged - Opened by vwzyu over 3 years ago

#264 - Add missing BibTeX entry

Pull Request - State: merged - Opened by vwzyu almost 4 years ago

#263 - Update density matrix build

Pull Request - State: merged - Opened by vwzyu almost 4 years ago

#262 - Simplify complex density matrix build

Pull Request - State: merged - Opened by vwzyu almost 4 years ago

#261 - Update density matrix build

Pull Request - State: merged - Opened by vwzyu almost 4 years ago

#260 - Update EigenExa url and version in doc

Pull Request - State: merged - Opened by vwzyu almost 4 years ago

#259 - Update density matrix build

Pull Request - State: merged - Opened by vwzyu almost 4 years ago

#258 - Occupation numbers

Pull Request - State: merged - Opened by vwzyu about 4 years ago

#257 - Update CMakeLists.txt for SCOTCH

Pull Request - State: merged - Opened by vwzyu about 4 years ago

#256 - Clean up LAPACK overlap check

Pull Request - State: merged - Opened by vwzyu about 4 years ago

#255 - Update Intel and SCOTCH used in GitLab CI

Pull Request - State: merged - Opened by vwzyu about 4 years ago

#254 - Update NTPoly to v2.5.1

Pull Request - State: merged - Opened by vwzyu about 4 years ago

#253 - Update README.md

Pull Request - State: merged - Opened by vwzyu about 4 years ago

#252 - Update SCOTCH to v6.1.0

Pull Request - State: merged - Opened by vwzyu about 4 years ago

#251 - Test OpenMPI 4.0.5 in CI

Pull Request - State: merged - Opened by vwzyu about 4 years ago

#250 - Mention CUDA in README.md

Pull Request - State: merged - Opened by vwzyu about 4 years ago

#249 - Add CONTRIBUTING.md

Pull Request - State: merged - Opened by vwzyu about 4 years ago

#248 - Support compilation with GCC 10

Pull Request - State: merged - Opened by vwzyu about 4 years ago

#247 - Remove unused variables

Pull Request - State: merged - Opened by vwzyu about 4 years ago