Update Colvars library to version 2025-04-18
The following is a list of pull requests relevant to LAMMPS in the Colvars repository since 2024-08-06: - 752 New tool poisson_integrator_conv https://github.com/Colvars/colvars/pull/752 (@jhenin) - 733 Custom grids for all biases https://github.com/Colvars/colvars/pull/733 (@giacomofiorin, @jhenin) - 776 Avoid error in acos and asin with fast-math https://github.com/Colvars/colvars/pull/776 (@jhenin) - 773 fix: fix the clang build test failure of OPES https://github.com/Colvars/colvars/pull/773 (@HanatoK) - 768 fix: clamp the input values of asin and acos in case of fast math on aarch64 https://github.com/Colvars/colvars/pull/768 (@HanatoK) - 761 Add debug code for the Jacobi failure https://github.com/Colvars/colvars/pull/761 (@HanatoK) - 759 min_image fix; Saves long runs from crashes; https://github.com/Colvars/colvars/pull/759 (@PolyachenkoYA) - 757 Fix MSVC OpenMP issue https://github.com/Colvars/colvars/pull/757 (@HanatoK) - 755 Fix indentation of 'Init CVC' message in standard output https://github.com/Colvars/colvars/pull/755 (@jhenin) - 750 Optimize and simplify the calculation of dihedral gradients https://github.com/Colvars/colvars/pull/750 (@HanatoK) - 749 Add references to new Colvars paper https://github.com/Colvars/colvars/pull/749 (@jhenin, @giacomofiorin) - 740 Report the specific C++ standard at init time, stop warning about C++97/03 https://github.com/Colvars/colvars/pull/740 (@giacomofiorin) - 731 Improve detection of hard/mathematical boundaries https://github.com/Colvars/colvars/pull/731 (@giacomofiorin) - 729 Optimize the fit gradients https://github.com/Colvars/colvars/pull/729 (@HanatoK, @jhenin) - 728 Fix undefined behavior when getting the current working directory from std::filesystem https://github.com/Colvars/colvars/pull/728 (@giacomofiorin) - 727 Add patchversion scripting command https://github.com/Colvars/colvars/pull/727 (@giacomofiorin) - 724 Fix gradients and metric functions of distanceDir https://github.com/Colvars/colvars/pull/724 (@giacomofiorin) - 715 Add missing rotation in orientation component https://github.com/Colvars/colvars/pull/715 (@giacomofiorin) - 713 fix: try to solve #87 for non-scala components https://github.com/Colvars/colvars/pull/713 (@HanatoK) - 709 Implementation of OPES in Colvars https://github.com/Colvars/colvars/pull/709 (@HanatoK, @giacomofiorin, @jhenin) - 706 BUGFIX for Segmentation fault in colvarbias_meta::calc_energy() with useGrids off https://github.com/Colvars/colvars/pull/706 (@alphataubio) - 570 enable use of CVs defined by PyTorch neural network models https://github.com/Colvars/colvars/pull/570 (@zwpku, @giacomofiorin, @HanatoK, @jhenin) Authors: @alphataubio, @EzryStIago, @giacomofiorin, @HanatoK, @jhenin, @PolyachenkoYA, @zwpku
This commit is contained in:
@ -541,6 +541,15 @@ CVSCRIPT(cv_printframe,
|
||||
return COLVARS_OK;
|
||||
)
|
||||
|
||||
CVSCRIPT(cv_patchversion,
|
||||
"Get the Colvars patch version number (used for bugfixes only)\n"
|
||||
"version : string - Colvars version",
|
||||
0, 0,
|
||||
"",
|
||||
script->set_result_int(cvm::main()->patch_version_number());
|
||||
return COLVARS_OK;
|
||||
)
|
||||
|
||||
CVSCRIPT(cv_printframelabels,
|
||||
"Return the labels that would be written to colvars.traj\n"
|
||||
"Labels : string - The labels",
|
||||
@ -656,7 +665,7 @@ CVSCRIPT(cv_update,
|
||||
)
|
||||
|
||||
CVSCRIPT(cv_version,
|
||||
"Get the Colvars Module version string\n"
|
||||
"Get the Colvars version string\n"
|
||||
"version : string - Colvars version",
|
||||
0, 0,
|
||||
"",
|
||||
@ -665,7 +674,7 @@ CVSCRIPT(cv_version,
|
||||
)
|
||||
|
||||
// This guard allows compiling colvar and bias function bodies in their
|
||||
// respecitve files instead of colvarscript_commands.o
|
||||
// respective files instead of colvarscript_commands.o
|
||||
#ifndef COLVARSCRIPT_COMMANDS_GLOBAL
|
||||
#include "colvarscript_commands_colvar.h"
|
||||
#include "colvarscript_commands_bias.h"
|
||||
|
||||
Reference in New Issue
Block a user