55918ebabf2d18d43813dd5bfa81fc1a34aefb05
2 Commits
| Author | SHA1 | Message | Date | |
|---|---|---|---|---|
| 377c652a83 |
Update Colvars library to version 2023-05-01
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 https://github.com/Colvars/colvars/pull/532 (@jhenin, @giacomofiorin) - 531 Delete objects quietly, unless explicitly requested via script (including VMD) https://github.com/Colvars/colvars/pull/531 (@giacomofiorin) - 530 Append newline to log and error messages if not already present https://github.com/Colvars/colvars/pull/530 (@giacomofiorin) - 528 Forward-declare OpenMP lock https://github.com/Colvars/colvars/pull/528 (@giacomofiorin) - 527 Remove unneeded STL container https://github.com/Colvars/colvars/pull/527 (@giacomofiorin) - 526 Allow collecting configuration files and strings before setting up interface https://github.com/Colvars/colvars/pull/526 (@giacomofiorin, @jhenin) - 523 Fallback to linearCombination when customFunction is missing in customColvar https://github.com/Colvars/colvars/pull/523 (@HanatoK, @giacomofiorin) - 522 Use iostream::fail() to check for I/O error https://github.com/Colvars/colvars/pull/522 (@jhenin) - 520 Fix ref count https://github.com/Colvars/colvars/pull/520 (@giacomofiorin) - 513 Set target temperature through a common code path https://github.com/Colvars/colvars/pull/513 (@giacomofiorin, @jhenin) - 509 Safer detection of Windows with recent Microsoft Visual Studio versions https://github.com/Colvars/colvars/pull/509 (@akohlmey) - 508 Update LAMMPS patching method to reflect Lepton availability https://github.com/Colvars/colvars/pull/508 (@giacomofiorin) - 497 Increase the precision of write_multicol https://github.com/Colvars/colvars/pull/497 (@HanatoK) - 496 Only perform MTS automatic enable/disable for timeStepFactor > 1 https://github.com/Colvars/colvars/pull/496 (@giacomofiorin) - 493 Remove unused branch of quaternion input function https://github.com/Colvars/colvars/pull/493 (@giacomofiorin) - 489 Ensure there are spaces between the fields in the header https://github.com/Colvars/colvars/pull/489 (@HanatoK) - 487 Use map of output streams, and return references to its elements https://github.com/Colvars/colvars/pull/487 (@giacomofiorin, @jhenin) - 486 Remember first step of moving restraint https://github.com/Colvars/colvars/pull/486 (@jhenin) - 485 Add decoupling option for moving restraints https://github.com/Colvars/colvars/pull/485 (@jhenin) - 483 Update Lepton via patching procedure https://github.com/Colvars/colvars/pull/483 (@giacomofiorin) - 481 Make file-reading operations of input data abstractable https://github.com/Colvars/colvars/pull/481 (@giacomofiorin) Authors: @akohlmey, @giacomofiorin, @HanatoK, @jhenin |
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| 1220bea011 |
Update Colvars to version 2022-05-09
This update includes one new feature (neural-network based collective variables), several small enhancements (including an automatic definition of grid boundaries for angle-based CVs, and a normalization option for eigenvector-based CVs), bugfixes and documentation improvements. Usage information for specific features included in the Colvars library (i.e. not just the library as a whole) is now also reported to the screen or LAMMPS logfile (as is done already in other LAMMPS classes). Notable to LAMMPS code development are the removals of duplicated code and of ambiguously-named preprocessor defines in the Colvars headers. Since the last PR, the existing regression tests have also been running automatically via GitHub Actions. The following pull requests in the Colvars repository are relevant to LAMMPS: - 475 Remove fatal error condition https://github.com/Colvars/colvars/pull/475 (@jhenin, @giacomofiorin) - 474 Allow normalizing eigenvector vector components to deal with unit change https://github.com/Colvars/colvars/pull/474 (@giacomofiorin, @jhenin) - 470 Better error handling in the initialization of NeuralNetwork CV https://github.com/Colvars/colvars/pull/470 (@HanatoK) - 468 Add examples of histogram configuration, with and without explicit grid parameters https://github.com/Colvars/colvars/pull/468 (@giacomofiorin) - 464 Fix #463 using more fine-grained features https://github.com/Colvars/colvars/pull/464 (@jhenin, @giacomofiorin) - 447 [RFC] New option "scaledBiasingForce" for colvarbias https://github.com/Colvars/colvars/pull/447 (@HanatoK, @jhenin) - 444 [RFC] Implementation of dense neural network as CV https://github.com/Colvars/colvars/pull/444 (@HanatoK, @giacomofiorin, @jhenin) - 443 Fix explicit gradient dependency of sub-CVs https://github.com/Colvars/colvars/pull/443 (@HanatoK, @jhenin) - 442 Persistent bias count https://github.com/Colvars/colvars/pull/442 (@jhenin, @giacomofiorin) - 437 Return type of bias from scripting interface https://github.com/Colvars/colvars/pull/437 (@giacomofiorin) - 434 More flexible use of boundaries from colvars by grids https://github.com/Colvars/colvars/pull/434 (@jhenin) - 433 Prevent double-free in linearCombination https://github.com/Colvars/colvars/pull/433 (@HanatoK) - 428 More complete documentation for index file format (NDX) https://github.com/Colvars/colvars/pull/428 (@giacomofiorin) - 426 Integrate functional version of backup_file() into base proxy class https://github.com/Colvars/colvars/pull/426 (@giacomofiorin) - 424 Track CVC inheritance when documenting feature usage https://github.com/Colvars/colvars/pull/424 (@giacomofiorin) - 419 Generate citation report while running computations https://github.com/Colvars/colvars/pull/419 (@giacomofiorin, @jhenin) - 415 Rebin metadynamics bias from explicit hills when available https://github.com/Colvars/colvars/pull/415 (@giacomofiorin) - 312 Ignore a keyword if it has content to the left of it (regardless of braces) https://github.com/Colvars/colvars/pull/312 (@giacomofiorin) Authors: @giacomofiorin, @HanatoK, @jhenin |
