llnl/mgmol issues and pull requests

#288 - cannot recompute rho after loading a restart file.

Issue - State: open - Opened by dreamer2368 6 days ago
Labels: bug, help wanted, question

#287 - 3-parameter Pinned H2O

Pull Request - State: open - Opened by siuwuncheung 14 days ago

#286 - Online ROM prediction for Hartree Poisson equation

Pull Request - State: open - Opened by dreamer2368 21 days ago

#285 - Orbital projection tests

Pull Request - State: closed - Opened by siuwuncheung 30 days ago

#284 - Inconsistency of `Ions::setup` when used multiple times

Issue - State: closed - Opened by dreamer2368 30 days ago - 5 comments
Labels: bug, help wanted

#283 - Merge release 2

Pull Request - State: closed - Opened by dreamer2368 about 1 month ago - 2 comments

#282 - Merge release into ROMFPMD

Pull Request - State: closed - Opened by dreamer2368 about 1 month ago

#281 - Clean up class Ions, add test for it

Pull Request - State: closed - Opened by jeanlucf22 about 1 month ago - 1 comment

#280 - Clean up class Potentials

Pull Request - State: closed - Opened by jeanlucf22 about 1 month ago

#279 - Move some code into PoissonSolverFactory

Pull Request - State: closed - Opened by jeanlucf22 about 2 months ago

#278 - Move factor 4pi out of linear solvers

Pull Request - State: closed - Opened by jeanlucf22 about 2 months ago

#277 - Fix EnergyAndForces tests

Pull Request - State: closed - Opened by jeanlucf22 about 2 months ago

#276 - Merge release

Pull Request - State: closed - Opened by siuwuncheung about 2 months ago

#275 - Add ONCV for Sulfur + example

Pull Request - State: closed - Opened by jeanlucf22 about 2 months ago

#274 - Ion density sampled evaluation

Pull Request - State: closed - Opened by dreamer2368 2 months ago

#273 - Save potential as ROM snapshots

Pull Request - State: closed - Opened by siuwuncheung 3 months ago

#272 - ROM offline calculations for MD snapshots

Pull Request - State: closed - Opened by siuwuncheung 3 months ago

#271 - ROM Pinned H2O

Pull Request - State: closed - Opened by siuwuncheung 3 months ago

#270 - Add functionality to compute energy and forces

Pull Request - State: closed - Opened by jeanlucf22 3 months ago

#269 - Add driver based on external LBFGS implementation

Pull Request - State: open - Opened by jeanlucf22 3 months ago

#268 - ROM hyper reduction for density evaluation

Pull Request - State: closed - Opened by dreamer2368 3 months ago - 7 comments

#267 - Add new functionality to compute energy and forces

Pull Request - State: closed - Opened by jeanlucf22 3 months ago

#266 - Fix and test EnergyAndForces interface

Pull Request - State: closed - Opened by jeanlucf22 4 months ago

#265 - Remove unused code to extrapolate rho

Pull Request - State: closed - Opened by jeanlucf22 4 months ago

#264 - Fix LBFGS termination when converged

Pull Request - State: closed - Opened by jeanlucf22 4 months ago

#263 - Add Li2 example with local GTH potential

Pull Request - State: closed - Opened by jeanlucf22 4 months ago - 1 comment

#262 - Print out eigenvalues out of MVP solver

Pull Request - State: closed - Opened by jeanlucf22 4 months ago - 1 comment

#261 - Add new example: pinned H2O

Pull Request - State: closed - Opened by jeanlucf22 4 months ago

#260 - Adjust verbosity in some functions

Pull Request - State: closed - Opened by jeanlucf22 4 months ago

#259 - Update 2-pyridone example

Pull Request - State: closed - Opened by jeanlucf22 4 months ago

#258 - Add SG15 PBE potential for N

Pull Request - State: closed - Opened by jeanlucf22 4 months ago

#257 - Poisson rom

Pull Request - State: closed - Opened by dreamer2368 5 months ago

#256 - Writing occupation information in the restart file.

Pull Request - State: closed - Opened by dreamer2368 5 months ago - 5 comments

#255 - Update ROMFPMD branch from release

Pull Request - State: closed - Opened by dreamer2368 5 months ago

#254 - Snapshot collection/POD training for potential

Pull Request - State: closed - Opened by dreamer2368 5 months ago

#253 - loadOrbitalsFromRestartFile -> loadRestartFile

Pull Request - State: closed - Opened by dreamer2368 5 months ago

#252 - Example driver

Pull Request - State: closed - Opened by jeanlucf22 5 months ago

#251 - Exit with failure if density off by more than 2%

Pull Request - State: closed - Opened by jeanlucf22 5 months ago

#250 - Remove unused/untested option "extrapolate H"

Pull Request - State: closed - Opened by jeanlucf22 5 months ago

#249 - Add possible periodic dimensions to xyz2in.py

Pull Request - State: closed - Opened by jeanlucf22 5 months ago

#248 - Reenable ShortSighted test

Pull Request - State: closed - Opened by jeanlucf22 5 months ago - 1 comment

#247 - Make new driver to check input

Pull Request - State: closed - Opened by jeanlucf22 5 months ago

#246 - Update ROMFPMD with release branch

Pull Request - State: closed - Opened by dreamer2368 5 months ago

#245 - Hot-fix for `loadOrbitalsFromRestartFile`

Pull Request - State: closed - Opened by dreamer2368 6 months ago - 8 comments

#244 - add second to the time tag

Pull Request - State: closed - Opened by dreamer2368 6 months ago

#243 - Reorder regression tests

Pull Request - State: closed - Opened by jeanlucf22 6 months ago

#242 - Clean up setup phase

Pull Request - State: closed - Opened by jeanlucf22 6 months ago

#241 - Fix issue with single hdf5 output file

Pull Request - State: closed - Opened by jeanlucf22 6 months ago - 1 comment

#240 - `parallelWrite2d(), H5Dwrite failed!!!` when running MD

Issue - State: closed - Opened by chiang-yuan 6 months ago - 1 comment

#239 - MD with unoccupied states

Pull Request - State: closed - Opened by jeanlucf22 6 months ago - 1 comment

#238 - Enable orthogonalization with unoccupied states

Pull Request - State: closed - Opened by jeanlucf22 6 months ago

#237 - Merging PR #234 and #236 to ROMFPMD

Pull Request - State: closed - Opened by dreamer2368 6 months ago

#236 - Clean up class MVPSolver

Pull Request - State: closed - Opened by jeanlucf22 6 months ago

#235 - set default values for ROM config options.

Pull Request - State: closed - Opened by dreamer2368 6 months ago

#234 - Clean up class Rho

Pull Request - State: closed - Opened by jeanlucf22 6 months ago

#233 - Update ROMFPMD branch

Pull Request - State: closed - Opened by dreamer2368 7 months ago

#232 - Update PRs from release branch

Pull Request - State: closed - Opened by dreamer2368 7 months ago

#231 - Fix build with HDF5P on

Pull Request - State: closed - Opened by jeanlucf22 7 months ago

#230 - ROM workflow for restart file collection and POD basis training

Pull Request - State: closed - Opened by dreamer2368 7 months ago

#229 - on-the-fly FOM orbital snapshot saving

Pull Request - State: closed - Opened by dreamer2368 7 months ago - 1 comment

#228 - Parsing ROM related options

Pull Request - State: closed - Opened by dreamer2368 7 months ago

#227 - Rombasis rebase (temporary)

Pull Request - State: closed - Opened by dreamer2368 7 months ago - 1 comment

#226 - LoadOrbitalsFromRestartFile and miscellaneous changes

Pull Request - State: closed - Opened by dreamer2368 7 months ago - 3 comments

#225 - undefined variable `h5f_file` in `src/Ions.cc`

Issue - State: closed - Opened by dreamer2368 7 months ago - 1 comment
Labels: bug

#224 - Rename files mgmol -> mgmol_run

Pull Request - State: closed - Opened by jeanlucf22 7 months ago

#223 - `nullptr` initialization of pointer member variables in class definition

Issue - State: open - Opened by dreamer2368 7 months ago
Labels: enhancement

#222 - Add pseudo.C_ONCV_PBE_SG15

Pull Request - State: closed - Opened by jeanlucf22 7 months ago

#221 - Add option to build without HDF5 parallel

Pull Request - State: closed - Opened by jeanlucf22 7 months ago

#220 - Incompatibility with gcc 12.1.1

Issue - State: open - Opened by dreamer2368 7 months ago

#219 - Base for librom-mgmol interface development

Pull Request - State: closed - Opened by dreamer2368 7 months ago

#218 - Fix to enable run with Dirichlet BC

Pull Request - State: closed - Opened by jeanlucf22 9 months ago

#217 - Adapt to condo-mod at ORNL

Pull Request - State: closed - Opened by jeanlucf22 10 months ago

#216 - Restart file collection + POD training

Pull Request - State: closed - Opened by siuwuncheung 12 months ago - 3 comments

#215 - github ci workflow and docker image building

Pull Request - State: closed - Opened by dreamer2368 about 1 year ago - 1 comment

#214 - Isolate code from main into separate functions

Pull Request - State: closed - Opened by jeanlucf22 about 1 year ago

#213 - MGmol namespace

Issue - State: open - Opened by jeanlucf22 about 1 year ago
Labels: enhancement

#212 - Extract configuration read out of main.cc

Pull Request - State: closed - Opened by jeanlucf22 about 1 year ago

#211 - MGmol as a library

Issue - State: open - Opened by jeanlucf22 about 1 year ago
Labels: enhancement

#210 - CI workflow and Docker image building

Pull Request - State: closed - Opened by dreamer2368 about 1 year ago - 2 comments

#209 - Allow ctest to oversubscribe the node

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

#208 - Build libROM on Quartz

Pull Request - State: closed - Opened by siuwuncheung about 1 year ago - 6 comments

#207 - Add option of specifying last MD step

Pull Request - State: closed - Opened by jeanlucf22 about 1 year ago

#206 - Code cleanup and bug fix

Pull Request - State: closed - Opened by oseikuffuor1 about 1 year ago - 3 comments

#205 - Update catch2

Pull Request - State: closed - Opened by jeanlucf22 over 1 year ago

#204 - Fix LBFGS solver

Pull Request - State: closed - Opened by jeanlucf22 over 1 year ago

#203 - Clean up use of 2nd order FD on coarse levels

Pull Request - State: closed - Opened by jeanlucf22 over 1 year ago

#202 - Fix mixed-precision run

Pull Request - State: closed - Opened by jeanlucf22 almost 2 years ago