lanl/qmd-progress: v1.3.0

What's Changed

• Fix BLAS_VENDOR in CI by @nicolasbock in https://github.com/lanl/qmd-progress/pull/214
• Convert to readthedocs by @nicolasbock in https://github.com/lanl/qmd-progress/pull/215
• New kernel for XL-BOMD and fix bug in response_orig by @ares201005 in https://github.com/lanl/qmd-progress/pull/216
• Add scripts and modify CMakelists.txt to build on spock and crusher by @mewall in https://github.com/lanl/qmd-progress/pull/218
• Add pre-command to test suite runs by @jeanlucf22 in https://github.com/lanl/qmd-progress/pull/220
• Fix bug in fermi function: Floating-point exception in debug mode by @ares201005 in https://github.com/lanl/qmd-progress/pull/222
• Add graphsolver for density matrix by @ares201005 in https://github.com/lanl/qmd-progress/pull/223
• Add prg_graphsolver_mod into the CMakelist; fix the indent in prg_graphsolver_mod by @ares201005 in https://github.com/lanl/qmd-progress/pull/225
• Added zmat construction via graph solver and other routines by @cnegre in https://github.com/lanl/qmd-progress/pull/226
• Added BLAS_VENDOR by @cnegre in https://github.com/lanl/qmd-progress/pull/228
• Append BML libraries twice to link line by @jeanlucf22 in https://github.com/lanl/qmd-progress/pull/219
• sp2tc by @finkeljos in https://github.com/lanl/qmd-progress/pull/230
• Actualizing benchmark bio pr by @cnegre in https://github.com/lanl/qmd-progress/pull/231
• Add the update of chemical potential for graphsolver by @ares201005 in https://github.com/lanl/qmd-progress/pull/232
• Added scripts for building by @cnegre in https://github.com/lanl/qmd-progress/pull/233
• Bes kernel by @cnegre in https://github.com/lanl/qmd-progress/pull/234
• fixed bugs by @cnegre in https://github.com/lanl/qmd-progress/pull/235
• Modifications to enable offload build on crusher by @mewall in https://github.com/lanl/qmd-progress/pull/236
• Removed unused BML_OMP variable by @cnegre in https://github.com/lanl/qmd-progress/pull/238
• Fixed pdb files from example by @cnegre in https://github.com/lanl/qmd-progress/pull/239
• Add dmconstruction executable to install by @jeanlucf22 in https://github.com/lanl/qmd-progress/pull/241
• Debug magma on crusher by @mewall in https://github.com/lanl/qmd-progress/pull/244
• Update CI image to 20.04 by @nicolasbock in https://github.com/lanl/qmd-progress/pull/245
• Upgrade docker login action by @nicolasbock in https://github.com/lanl/qmd-progress/pull/246
• Switch latest Docker image to Focal by @nicolasbock in https://github.com/lanl/qmd-progress/pull/247
• Add badge for Docker image by @nicolasbock in https://github.com/lanl/qmd-progress/pull/248
• Repeat calls in dmconstruction to ensure reliable timings by @jeanlucf22 in https://github.com/lanl/qmd-progress/pull/249
• Print progress and bml version numbers by @ares201005 in https://github.com/lanl/qmd-progress/pull/251
• Add option of repeating loops in dmconstruction by @jeanlucf22 in https://github.com/lanl/qmd-progress/pull/253
• Clean up build with BML prefix by @jeanlucf22 in https://github.com/lanl/qmd-progress/pull/252
• Update graphsolver benchmark by @ares201005 in https://github.com/lanl/qmd-progress/pull/255
• Remove STRINGIFY_END marco which is not compatible with the cray comp… by @ares201005 in https://github.com/lanl/qmd-progress/pull/257
• Minor Cray compiler bug fixes by @mewall in https://github.com/lanl/qmd-progress/pull/258
• Fix memory leak in prg_twolevel_model symmetrization by @mewall in https://github.com/lanl/qmd-progress/pull/261
• Tut by @cnegre in https://github.com/lanl/qmd-progress/pull/263
• C interface for progress functions by @ares201005 in https://github.com/lanl/qmd-progress/pull/262
• Fix formatting of references by @nicolasbock in https://github.com/lanl/qmd-progress/pull/264
• Edits to enable GPU builds of gpmd by @mewall in https://github.com/lanl/qmd-progress/pull/265
• Edits to support lanl31 params by @mewall in https://github.com/lanl/qmd-progress/pull/266
• Remove support for ellsort format by @jeanlucf22 in https://github.com/lanl/qmd-progress/pull/268
• modelham construction prints out matrix only when verbode>0 by @jeanlucf22 in https://github.com/lanl/qmd-progress/pull/269
• Simplify cmake in tutorial by @jeanlucf22 in https://github.com/lanl/qmd-progress/pull/270
• Clean up SP2 and benchmark by @jeanlucf22 in https://github.com/lanl/qmd-progress/pull/271
• Reduce auxilliary matrices in diagonalization by @jeanlucf22 in https://github.com/lanl/qmd-progress/pull/273
• Do not redefine release/debug compile flags by @jeanlucf22 in https://github.com/lanl/qmd-progress/pull/274
• Fix abs function by @jeanlucf22 in https://github.com/lanl/qmd-progress/pull/275

• @mewall made their first contribution in https://github.com/lanl/qmd-progress/pull/218
• @finkeljos made their first contribution in https://github.com/lanl/qmd-progress/pull/230

Full Changelog: https://github.com/lanl/qmd-progress/compare/v1.2.0...v1.3.0