william-dawson/NTPoly issues and pull requests

#215 - Print Out Intermediary Energy Values in WOM

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

#214 - Fix some warnings detected by -Wextra

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

#213 - Update intel toolchains

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

#212 - Draft: "Fixes" for intel compilers

Pull Request - State: open - Opened by william-dawson over 1 year ago - 1 comment

#211 - Merge triplet list feature

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

#210 - Python documentation

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

#209 - Method to estimate the homo-lumo gap

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

#208 - Use a suitable Fortran type for MPI version of long integer

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

#207 - Enforce F2003 Standard

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

#206 - Enforce Fortran2003 standard in CI

Issue - State: closed - Opened by william-dawson over 1 year ago

#205 - Should use a Fugaku file instead of K these days

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

#204 - Fix some warnings

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

#203 - The energy value shouldn't be doubly occupied

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

#202 - Safeguard against allocate assign

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

#201 - Implement Wave Operator Minimization Method

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

#200 - Code uniformity changes

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

#199 - Cleanup: don't use "ONLY" in wrappers for your own module

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

#198 - Mcweeny step helper routine

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

#197 - Unify code path of subroutine/function version of constructors

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

#196 - Bug with Intel 2021.7.1

Issue - State: closed - Opened by william-dawson over 1 year ago - 2 comments

#195 - Make the compute grid size function public

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

#194 - Print grid

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

#193 - Fix I/O for large number of entries (> integer)

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

#192 - Build fails on 10.7: error: invalid instruction mnemonic 'cvttsd2sil'

Issue - State: closed - Opened by barracuda156 almost 2 years ago - 4 comments

#191 - Easy way to print the process grid parameters

Issue - State: closed - Opened by william-dawson almost 2 years ago

#190 - Increase optional parameters for eigenexa

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

#189 - Building shared libraries?

Issue - State: closed - Opened by thierry-FreeBSD about 2 years ago - 3 comments

#188 - Fix a bug where we checked an unallocated variable's properties

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

#187 - Eigensolver Fallback Option

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

#186 - Maps with integer optional data

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

#185 - Fraction number of electrons

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

#184 - Lint

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

#183 - Check if a matrix is the identity

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

#182 - Code reduction: similarity transform routine

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

#181 - Reduce dimension feature

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

#180 - Cpack

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

#179 - Small fixes for Fortran MPI datatypes and Module

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

#178 - Draft: Export pkg-config file

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

#177 - Export pkgconfig file

Issue - State: closed - Opened by awvwgk about 3 years ago - 2 comments

#176 - Fix CI

Pull Request - State: closed - Opened by william-dawson about 3 years ago

#174 - Fill Dense, Distributed Matrix

Pull Request - State: closed - Opened by william-dawson about 3 years ago

#173 - Distributed dense sparse matrix multiplication in NTPoly

Issue - State: open - Opened by yaoyi92 about 3 years ago - 6 comments

#172 - ELSI Exporter

Pull Request - State: closed - Opened by william-dawson about 3 years ago

#171 - Github Style Citation File

Pull Request - State: closed - Opened by william-dawson about 3 years ago

#170 - Draft: Fix max thread capping issue

Pull Request - State: closed - Opened by william-dawson about 3 years ago

#169 - Fix CI

Pull Request - State: closed - Opened by william-dawson about 3 years ago

#168 - Cholesky Utilities (Real Case)

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

#167 - Use Anaconda in the CI Stage

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

#166 - CI Fails

Issue - State: closed - Opened by william-dawson over 3 years ago - 1 comment

#165 - CI Improvements

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

#164 - Early exist condition for PM solver

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

#163 - PM Method Unstable at High Accuracy

Issue - State: closed - Opened by william-dawson over 3 years ago - 1 comment
Labels: bug

#162 - Initial offset feature and fixed file bug

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

#161 - Simplified configuration on a Mac

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

#160 - Logger file improvements

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

#159 - Implement Parameterless Stopping Criteria

Issue - State: open - Opened by william-dawson about 4 years ago
Labels: enhancement

#158 - Remove unnecessary use of c types for pure fortran code

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

#157 - Remove unnecessary uses of iso_c_binding types for the pure fortran code

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

#156 - Fix compilation with gcc-10

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

#155 - Compilation with gfortran 10

Issue - State: closed - Opened by william-dawson over 4 years ago - 1 comment
Labels: bug

#154 - Python Documentation

Issue - State: closed - Opened by william-dawson over 4 years ago - 1 comment
Labels: Documentation

#153 - Unit Tests for the Logging Capability

Issue - State: closed - Opened by william-dawson over 4 years ago
Labels: Testing

#152 - 80 Column Limit Enforcement

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

#151 - Automatic Linting for Fortran/C/C++

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

#150 - WIP: CI Beautify

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

#149 - Remove warnings

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

#148 - Optimizations related to matrix conversion

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

#147 - Conversion to a fixed sparsity pattern.

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

#146 - Permutation destructor added to examples.

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

#145 - Cleanup Permutations in the Examples

Issue - State: closed - Opened by william-dawson over 4 years ago - 1 comment
Labels: bug

#144 - Gather on all

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

#143 - MPICH + OPENMP_NUM_THREADS=1 hangs

Issue - State: closed - Opened by william-dawson over 4 years ago - 6 comments
Labels: bug

#142 - Fix deployment model.

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

#141 - Fix compilation with ifort

Pull Request - State: closed - Opened by vyu16 over 4 years ago

#140 - Fixes for writing to matrix market

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

#139 - Set all real constants to explicitly be of NTREAL type.

Pull Request - State: closed - Opened by william-dawson almost 5 years ago

#138 - Better tuning parameter for dense switch

Pull Request - State: closed - Opened by william-dawson almost 5 years ago

#137 - Travis cleanup

Pull Request - State: closed - Opened by william-dawson almost 5 years ago

#136 - Memory leak fix in the dense block branch.

Pull Request - State: closed - Opened by william-dawson almost 5 years ago

#135 - Matrix maps take optional arguments.

Pull Request - State: closed - Opened by william-dawson almost 5 years ago

#134 - Github Actions CI Test

Pull Request - State: closed - Opened by william-dawson about 5 years ago

#133 - Fixed capitalization error in the debug suggestions for mac.

Pull Request - State: closed - Opened by william-dawson about 5 years ago

#132 - Build System Improvements

Pull Request - State: closed - Opened by william-dawson about 5 years ago

#131 - Code cleanup via flake8

Pull Request - State: closed - Opened by william-dawson about 5 years ago

#130 - Cleanup unused function.

Pull Request - State: closed - Opened by william-dawson over 5 years ago

#129 - Add a few deallocate statements

Pull Request - State: closed - Opened by vyu16 over 5 years ago - 2 comments

#128 - More flexibility for auto slice calculation.

Pull Request - State: closed - Opened by william-dawson over 5 years ago

#127 - Fixed the location of the gap in the unit tests.

Pull Request - State: closed - Opened by william-dawson over 5 years ago

#126 - 2.3.1 Release Prepartion

Pull Request - State: closed - Opened by william-dawson over 5 years ago

#125 - Reimplement purification-based density matrix extrapolation

Pull Request - State: closed - Opened by vyu16 over 5 years ago - 1 comment

#124 - Spack Compatability

Pull Request - State: closed - Opened by william-dawson over 5 years ago

#123 - More extensive cmake options

Pull Request - State: closed - Opened by william-dawson over 5 years ago

#122 - Filled in the option descriptions.

Pull Request - State: closed - Opened by william-dawson over 5 years ago

#121 - Automatic PIC flag

Pull Request - State: closed - Opened by william-dawson over 5 years ago

#120 - Implemented Rubensson's scale and fold method.

Pull Request - State: closed - Opened by william-dawson over 5 years ago

#119 - Check All Travis-CI Run

Pull Request - State: closed - Opened by william-dawson over 5 years ago

#118 - Removed two warnings.

Pull Request - State: closed - Opened by william-dawson over 5 years ago

#117 - Travis CI run with fcheck=all

Issue - State: closed - Opened by william-dawson over 5 years ago - 1 comment
Labels: enhancement

#116 - Swig add library command used.

Pull Request - State: closed - Opened by william-dawson over 5 years ago

#115 - Fix to indentation.

Pull Request - State: closed - Opened by william-dawson over 5 years ago

GitHub / william-dawson/NTPoly issues and pull requests