Update to current develop and some cosmetic changes #3
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Updated SMTBQ doc page citations
Update reference in pair_pace doc page
Update examples/COUPLE for LAMMPS + SPPARKS (kMC code)
Updated fix gcmc log file contents with correct species counts
Collected small changes and fixes
Fix compile error with latest Kokkos `develop` branch
Small enhancements to the mdi/qm fix
Fixed read-in of initial electron temperature file
Change how variables check if computes are current
Collected small fixes and updates
Reorganization of the programming guide
Add "scale" attribute to pair_kim to be used with fix adapt
Kokkos package optimizations
This update consists exclusively of bugfixes or maintenance-related changes. The following is a list of pull requests in the Colvars repository since the previous update to LAMMPS: - 532 Add XYZ trajectory reading feature Colvars/colvars#532 (@jhenin, @giacomofiorin) - 531 Delete objects quietly, unless explicitly requested via script (including VMD) Colvars/colvars#531 (@giacomofiorin) - 530 Append newline to log and error messages if not already present Colvars/colvars#530 (@giacomofiorin) - 528 Forward-declare OpenMP lock Colvars/colvars#528 (@giacomofiorin) - 527 Remove unneeded STL container Colvars/colvars#527 (@giacomofiorin) - 526 Allow collecting configuration files and strings before setting up interface Colvars/colvars#526 (@giacomofiorin, @jhenin) - 523 Fallback to linearCombination when customFunction is missing in customColvar Colvars/colvars#523 (@HanatoK, @giacomofiorin) - 522 Use iostream::fail() to check for I/O error Colvars/colvars#522 (@jhenin) - 520 Fix ref count Colvars/colvars#520 (@giacomofiorin) - 513 Set target temperature through a common code path Colvars/colvars#513 (@giacomofiorin, @jhenin) - 509 Safer detection of Windows with recent Microsoft Visual Studio versions Colvars/colvars#509 (@akohlmey) - 508 Update LAMMPS patching method to reflect Lepton availability Colvars/colvars#508 (@giacomofiorin) - 497 Increase the precision of write_multicol Colvars/colvars#497 (@HanatoK) - 496 Only perform MTS automatic enable/disable for timeStepFactor > 1 Colvars/colvars#496 (@giacomofiorin) - 493 Remove unused branch of quaternion input function Colvars/colvars#493 (@giacomofiorin) - 489 Ensure there are spaces between the fields in the header Colvars/colvars#489 (@HanatoK) - 487 Use map of output streams, and return references to its elements Colvars/colvars#487 (@giacomofiorin, @jhenin) - 486 Remember first step of moving restraint Colvars/colvars#486 (@jhenin) - 485 Add decoupling option for moving restraints Colvars/colvars#485 (@jhenin) - 483 Update Lepton via patching procedure Colvars/colvars#483 (@giacomofiorin) - 481 Make file-reading operations of input data abstractable Colvars/colvars#481 (@giacomofiorin) Authors: @akohlmey, @giacomofiorin, @HanatoK, @jhenin
Bugfix fix_efield.cpp for atom-style energy
Update Colvars library to version 2023-05-01
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Summary
This updates this pull request branch to the latest changes from the develop branch and applies some cosmetic changes.