QMCPACK / qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
http://www.qmcpack.org
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Improve dryrun capabilty #5003

Closed prckent closed 1 month ago

prckent commented 1 month ago

Proposed changes

dryrun will exit cleanly (zero error code) rather than QMCPACK aborting. Small edits to docs and comments.

  Hamiltonian h0
  Kinetic         Kinetic energy
  LocalECP        CoulombPBCAB potential source: ion0
  NonLocalECP     NonLocalECPotential: ion0
  ElecElec        CoulombPBCAA potential: e_e
  IonIon          CoulombPBCAA potential: ion0_ion0

  dryrun == 1 : Skipping all QMC and loop elements 

Use --enable-timers=<value> command line option to increase or decrease level of timing information
Stack timer profile
Timer      Inclusive_time  Exclusive_time  Calls       Time_per_call
  Startup    54.0524    54.0524              1      54.052436786

QMCPACK execution completed successfully

What type(s) of changes does this code introduce?

Does this introduce a breaking change?

What systems has this change been tested on?

Ubuntu 22.04 gcc 11.4.0

Checklist

prckent commented 1 month ago

Test this please