From 1969c28e0c5f21170cf44e58487677c5dccc24d5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 25 Apr 2025 16:35:54 -0400 Subject: [PATCH 01/21] delete unused variables --- src/EXTRA-PAIR/pair_lj_pirani.cpp | 10 ++++------ 1 file changed, 4 insertions(+), 6 deletions(-) diff --git a/src/EXTRA-PAIR/pair_lj_pirani.cpp b/src/EXTRA-PAIR/pair_lj_pirani.cpp index b0b5ab2f7a..c3dafd948e 100644 --- a/src/EXTRA-PAIR/pair_lj_pirani.cpp +++ b/src/EXTRA-PAIR/pair_lj_pirani.cpp @@ -95,7 +95,7 @@ void PairLJPirani::compute(int eflag, int vflag) { int i, j, ii, jj, inum, jnum, itype, jtype; double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair; - double rsq, forcelj, factor_lj; + double rsq, factor_lj; int *ilist, *jlist, *numneigh, **firstneigh; double r, rx, n_x; @@ -208,13 +208,12 @@ void PairLJPirani::compute_inner() { int i, j, ii, jj, inum, jnum, itype, jtype; double xtmp, ytmp, ztmp, delx, dely, delz, fpair; - double rsq, r2inv, r6inv, forcelj, factor_lj, rsw; + double rsq, factor_lj, rsw; int *ilist, *jlist, *numneigh, **firstneigh; double r, rx, n_x; double pow_rx_n_x, pow_rx_gamma; double filj1, filj2, filj3, filj4, filj5, filj6, forceilj; - double ilj1, ilj2; double fxtmp, fytmp, fztmp; double **x = atom->x; @@ -315,13 +314,12 @@ void PairLJPirani::compute_middle() { int i, j, ii, jj, inum, jnum, itype, jtype; double xtmp, ytmp, ztmp, delx, dely, delz, fpair; - double rsq, r2inv, r6inv, forcelj, factor_lj, rsw; + double rsq, factor_lj, rsw; int *ilist, *jlist, *numneigh, **firstneigh; double r, rx, n_x; double pow_rx_n_x, pow_rx_gamma; double filj1, filj2, filj3, filj4, filj5, filj6, forceilj; - double ilj1, ilj2; double fxtmp, fytmp, fztmp; double **x = atom->x; @@ -430,7 +428,7 @@ void PairLJPirani::compute_outer(int eflag, int vflag) { int i, j, ii, jj, inum, jnum, itype, jtype; double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair; - double rsq, r2inv, r6inv, forcelj, factor_lj, rsw; + double rsq, factor_lj, rsw; int *ilist, *jlist, *numneigh, **firstneigh; double r, rx, n_x; From d406289a7a047d1a576b8dc25057adaf8d405779 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 25 Apr 2025 17:04:32 -0400 Subject: [PATCH 02/21] propagate changes from library.cpp/library.h to swig and plugin interface --- examples/COUPLE/plugin/liblammpsplugin.c | 1 + examples/COUPLE/plugin/liblammpsplugin.h | 18 +++++- fortran/lammps.f90 | 52 ++++++++++++++-- tools/swig/lammps.i | 76 ++++++++++++++---------- 4 files changed, 109 insertions(+), 38 deletions(-) diff --git a/examples/COUPLE/plugin/liblammpsplugin.c b/examples/COUPLE/plugin/liblammpsplugin.c index 87cf58729c..5003b3826b 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.c +++ b/examples/COUPLE/plugin/liblammpsplugin.c @@ -144,6 +144,7 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib) ADDSYM(find_pair_neighlist); ADDSYM(find_fix_neighlist); ADDSYM(find_compute_neighlist); + ADDSYM(request_single_neighlist); ADDSYM(neighlist_num_elements); ADDSYM(neighlist_element_neighbors); diff --git a/examples/COUPLE/plugin/liblammpsplugin.h b/examples/COUPLE/plugin/liblammpsplugin.h index 3732b3a5c0..73cef7bc19 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.h +++ b/examples/COUPLE/plugin/liblammpsplugin.h @@ -94,6 +94,17 @@ enum _LMP_VAR_CONST { LMP_VAR_STRING = 3 /*!< return value will be a string (catch-all) */ }; +/** Neighbor list settings constants + * + * Must be kept in sync with the equivalent constants in ``python/lammps/constants.py``, + * ``fortran/lammps.f90``, ``tools/swig/lammps.i``, and + * ``examples/COUPLE/plugin/liblammpsplugin.h`` */ + +enum _LMP_NEIGH_CONST { + LMP_NEIGH_HALF = 0, /*!< request (default) half neighbor list */ + LMP_NEIGH_FULL = 1, /*!< request full neighbor list */ +}; + #ifdef __cplusplus extern "C" { #endif @@ -189,14 +200,17 @@ struct _liblammpsplugin { * caller must match to how LAMMPS library is built */ #if !defined(LAMMPS_BIGBIG) - int (*create_atoms)(void *, int, int *, int *, double *, double *, int *, int); + int (*create_atoms)(void *, int, const int *, const int *, const double *, const double *, + const int *, int); #else - int (*create_atoms)(void *, int, int64_t *, int *, double *, double *, int64_t *, int); + int (*create_atoms)(void *, int, const int64_t *, const int *, const double *, const double *, + const int64_t *, int); #endif int (*find_pair_neighlist)(void *, const char *, int, int, int); int (*find_fix_neighlist)(void *, const char *, int); int (*find_compute_neighlist)(void *, const char *, int); + int (*request_single_neighlist)(void *, const char *, int, double); int (*neighlist_num_elements)(void *, int); void (*neighlist_element_neighbors)(void *, int, int, int *, int *, int **); diff --git a/fortran/lammps.f90 b/fortran/lammps.f90 index fdd10167bf..4e11856e68 100644 --- a/fortran/lammps.f90 +++ b/fortran/lammps.f90 @@ -74,7 +74,9 @@ MODULE LIBLAMMPS LMP_VAR_EQUAL = 0, & ! equal-style variables (and compatible) LMP_VAR_ATOM = 1, & ! atom-style variables LMP_VAR_VECTOR = 2, & ! vector variables - LMP_VAR_STRING = 3 ! string variables (everything else) + LMP_VAR_STRING = 3, & ! string variables (everything else) + LMP_NEIGH_HALF = 0, & ! request (default) half neighbor list + LMP_NEIGH_FULL = 1 ! request full neighbor list ! Constants we set once (in the constructor) and never need to check again INTEGER(c_int), SAVE :: SIZE_TAGINT, SIZE_BIGINT, SIZE_IMAGEINT @@ -195,10 +197,11 @@ MODULE LIBLAMMPS PROCEDURE, PRIVATE :: lmp_create_atoms_bigbig GENERIC :: create_atoms => lmp_create_atoms_int, & lmp_create_atoms_bigbig - PROCEDURE :: find_pair_neighlist => lmp_find_pair_neighlist - PROCEDURE :: find_fix_neighlist => lmp_find_fix_neighlist - PROCEDURE :: find_compute_neighlist => lmp_find_compute_neighlist - PROCEDURE :: neighlist_num_elements => lmp_neighlist_num_elements + PROCEDURE :: find_pair_neighlist => lmp_find_pair_neighlist + PROCEDURE :: find_fix_neighlist => lmp_find_fix_neighlist + PROCEDURE :: find_compute_neighlist => lmp_find_compute_neighlist + PROCEDURE :: request_single_neighlist => lmp_request_single_neighlist + PROCEDURE :: neighlist_num_elements => lmp_neighlist_num_elements PROCEDURE :: neighlist_element_neighbors => lmp_neighlist_element_neighbors PROCEDURE :: version => lmp_version PROCEDURE, NOPASS :: get_os_info => lmp_get_os_info @@ -778,6 +781,15 @@ MODULE LIBLAMMPS INTEGER(c_int) :: lammps_find_compute_neighlist END FUNCTION lammps_find_compute_neighlist + FUNCTION lammps_request_single_neighlist(handle, id, flags, cutoff) BIND(C) + IMPORT :: c_int, c_double, c_ptr + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, id + INTEGER(c_int), VALUE :: flags + REAL(c_double), VALUE :: cutoff + INTEGER(c_int) :: lammps_request_single_neighlist + END FUNCTION lammps_request_single_neighlist + FUNCTION lammps_neighlist_num_elements(handle, idx) BIND(C) IMPORT :: c_ptr, c_int TYPE(c_ptr), VALUE :: handle @@ -2942,6 +2954,36 @@ CONTAINS CALL lammps_free(Cid) END FUNCTION lmp_find_compute_neighlist + ! equivalent function to lammps_request_single_neighlist + INTEGER(c_int) FUNCTION lmp_request_single_neighlist(self, id, flags, cutoff) RESULT(idx) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: id + INTEGER(c_int), INTENT(IN), OPTIONAL :: flags + REAL(c_double), INTENT(IN), OPTIONAL :: cutoff + TYPE(c_ptr) :: Cid + INTEGER(c_int) :: Cflags + REAL(c_double) :: Ccutoff + + IF (PRESENT(flags)) THEN + Cflags = flags + ELSE + Cflags = LMP_NEIGH_HALF + END IF + IF (PRESENT(cutoff)) THEN + Ccutoff = cutoff + ELSE + Ccutoff = 1.0_c_double + END IF + + Cid = f2c_string(id) + idx = lammps_request_single_neighlist(self%handle, Cid, Cflags, Ccutoff) + IF (idx < 0) THEN + CALL lmp_error(self, LMP_ERROR_WARNING + LMP_ERROR_WORLD, & + 'neighbor list build failed [Fortran/request_single_neighlist]') + END IF + CALL lammps_free(Cid) + END FUNCTION lmp_request_single_neighlist + INTEGER(c_int) FUNCTION lmp_neighlist_num_elements(self, idx) RESULT(inum) CLASS(lammps), INTENT(IN) :: self INTEGER(c_int), INTENT(IN) :: idx diff --git a/tools/swig/lammps.i b/tools/swig/lammps.i index 1ed36d61c8..283b5d8b4e 100644 --- a/tools/swig/lammps.i +++ b/tools/swig/lammps.i @@ -95,6 +95,17 @@ enum _LMP_VAR_CONST { LMP_VAR_STRING = 3 /*!< return value will be a string (catch-all) */ }; +/** Neighbor list settings constants + * + * Must be kept in sync with the equivalent constants in ``python/lammps/constants.py``, + * ``fortran/lammps.f90``, ``tools/swig/lammps.i``, and + * ``examples/COUPLE/plugin/liblammpsplugin.h`` */ + +enum _LMP_NEIGH_CONST { + LMP_NEIGH_HALF = 0, /*!< request (default) half neighbor list */ + LMP_NEIGH_FULL = 1, /*!< request full neighbor list */ +}; + /* extern void *lammps_open(int argc, char **argv, MPI_Comm comm, void **ptr); */ @@ -143,32 +154,34 @@ extern int lammps_set_string_variable(void *, const char *, const char *); extern int lammps_set_internal_variable(void *, const char *, double); extern int lammps_variable_info(void *handle, int idx, char *buf, int bufsize); extern double lammps_eval(void *handle, const char *expr); + extern void lammps_clearstep_compute(void *handle); extern void lammps_addstep_compute(void *handle, void *nstep); extern void lammps_addstep_compute_all(void *handle, void *nstep); -extern void lammps_gather_atoms(void *, char *, int, int, void *); -extern void lammps_gather_atoms_concat(void *, char *, int, int, void *); -extern void lammps_gather_atoms_subset(void *, char *, int, int, int, int *, void *); -extern void lammps_scatter_atoms(void *, char *, int, int, void *); -extern void lammps_scatter_atoms_subset(void *, char *, int, int, int, int *, void *); +extern void lammps_gather_atoms(void *, const char *, int, int, void *); +extern void lammps_gather_atoms_concat(void *, const char *, int, int, void *); +extern void lammps_gather_atoms_subset(void *, const char *, int, int, int, int *, void *); +extern void lammps_scatter_atoms(void *, const char *, int, int, void *); +extern void lammps_scatter_atoms_subset(void *, const char *, int, int, int, int *, void *); extern void lammps_gather_bonds(void *handle, void *data); extern void lammps_gather_angles(void *handle, void *data); extern void lammps_gather_dihedrals(void *handle, void *data); extern void lammps_gather_impropers(void *handle, void *data); -extern void lammps_gather(void *, char *, int, int, void *); -extern void lammps_gather_concat(void *, char *, int, int, void *); -extern void lammps_gather_subset(void *, char *, int, int, int, int *, void *); -extern void lammps_scatter(void *, char *, int, int, void *); -extern void lammps_scatter_subset(void *, char *, int, int, int, int *, void *); -extern int lammps_create_atoms(void *handle, int n, int *id, int *type, - double *x, double *v, int *image, int bexpand); +extern void lammps_gather(void *, const char *, int, int, void *); +extern void lammps_gather_concat(void *, const char *, int, int, void *); +extern void lammps_gather_subset(void *, const char *, int, int, int, int *, void *); +extern void lammps_scatter(void *, const char *, int, int, void *); +extern void lammps_scatter_subset(void *, const char *, int, int, int, int *, void *); +extern int lammps_create_atoms(void *handle, int n, const int *id, const int *type, + const double *x, const double *v, const int *image, int bexpand); /* extern int lammps_create_atoms(void *handle, int n, int64_t *id, int *type, */ -extern int lammps_find_pair_neighlist(void*, char *, int, int, int); -extern int lammps_find_fix_neighlist(void*, char *, int); -extern int lammps_find_compute_neighlist(void*, char *, int); -extern int lammps_neighlist_num_elements(void*, int); +extern int lammps_find_pair_neighlist(void *, const char *, int, int, int); +extern int lammps_find_fix_neighlist(void *, const char *, int); +extern int lammps_find_compute_neighlist(void *, const char *, int); +extern int lammps_request_single_neighlist(void *, const char *, int, double); +extern int lammps_neighlist_num_elements(void *, int); extern void lammps_neighlist_element_neighbors(void *, int, int, int *, int *, int ** ); extern int lammps_version(void *handle); @@ -344,27 +357,28 @@ extern void lammps_clearstep_compute(void *handle); extern void lammps_addstep_compute(void *handle, void *nstep); extern void lammps_addstep_compute_all(void *handle, void *nstep); -extern void lammps_gather_atoms(void *, char *, int, int, void *); -extern void lammps_gather_atoms_concat(void *, char *, int, int, void *); -extern void lammps_gather_atoms_subset(void *, char *, int, int, int, int *, void *); -extern void lammps_scatter_atoms(void *, char *, int, int, void *); -extern void lammps_scatter_atoms_subset(void *, char *, int, int, int, int *, void *); +extern void lammps_gather_atoms(void *, const char *, int, int, void *); +extern void lammps_gather_atoms_concat(void *, const char *, int, int, void *); +extern void lammps_gather_atoms_subset(void *, const char *, int, int, int, int *, void *); +extern void lammps_scatter_atoms(void *, const char *, int, int, void *); +extern void lammps_scatter_atoms_subset(void *, const char *, int, int, int, int *, void *); extern void lammps_gather_bonds(void *handle, void *data); extern void lammps_gather_angles(void *handle, void *data); extern void lammps_gather_dihedrals(void *handle, void *data); extern void lammps_gather_impropers(void *handle, void *data); -extern void lammps_gather(void *, char *, int, int, void *); -extern void lammps_gather_concat(void *, char *, int, int, void *); -extern void lammps_gather_subset(void *, char *, int, int, int, int *, void *); -extern void lammps_scatter(void *, char *, int, int, void *); -extern void lammps_scatter_subset(void *, char *, int, int, int, int *, void *); -extern int lammps_create_atoms(void *handle, int n, int *id, int *type, - double *x, double *v, int *image, int bexpand); +extern void lammps_gather(void *, const char *, int, int, void *); +extern void lammps_gather_concat(void *, const char *, int, int, void *); +extern void lammps_gather_subset(void *, const char *, int, int, int, int *, void *); +extern void lammps_scatter(void *, const char *, int, int, void *); +extern void lammps_scatter_subset(void *, const char *, int, int, int, int *, void *); +extern int lammps_create_atoms(void *handle, int n, const int *id, const int *type, + const double *x, const double *v, const int *image, int bexpand); /* extern int lammps_create_atoms(void *handle, int n, int64_t *id, int *type, */ -extern int lammps_find_pair_neighlist(void*, char *, int, int, int); -extern int lammps_find_fix_neighlist(void*, char *, int); -extern int lammps_find_compute_neighlist(void*, char *, int); +extern int lammps_find_pair_neighlist(void*, const char *, int, int, int); +extern int lammps_find_fix_neighlist(void*, const char *, int); +extern int lammps_find_compute_neighlist(void*, const char *, int); +extern int lammps_request_single_neighlist(void *, const char *, int, double); extern int lammps_neighlist_num_elements(void*, int); extern void lammps_neighlist_element_neighbors(void *, int, int, int *, int *, int ** ); From 67c6dc492b9d0f7064df7d61634b22f08dd99c32 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 25 Apr 2025 20:03:06 -0400 Subject: [PATCH 03/21] update to ScaFaCoS version 1.0.4 --- cmake/Modules/Packages/SCAFACOS.cmake | 15 ++------------- lib/scafacos/Install.py | 3 ++- 2 files changed, 4 insertions(+), 14 deletions(-) diff --git a/cmake/Modules/Packages/SCAFACOS.cmake b/cmake/Modules/Packages/SCAFACOS.cmake index 9a5580163f..2905a207b0 100644 --- a/cmake/Modules/Packages/SCAFACOS.cmake +++ b/cmake/Modules/Packages/SCAFACOS.cmake @@ -14,27 +14,16 @@ endif() option(DOWNLOAD_SCAFACOS "Download ScaFaCoS library instead of using an already installed one" ${DOWNLOAD_SCAFACOS_DEFAULT}) if(DOWNLOAD_SCAFACOS) message(STATUS "ScaFaCoS download requested - we will build our own") - set(SCAFACOS_URL "https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz" CACHE STRING "URL for SCAFACOS tarball") - set(SCAFACOS_MD5 "bd46d74e3296bd8a444d731bb10c1738" CACHE STRING "MD5 checksum of SCAFACOS tarball") + set(SCAFACOS_URL "https://github.com/scafacos/scafacos/releases/download/v1.0.4/scafacos-1.0.4.tar.gz" CACHE STRING "URL for SCAFACOS tarball") + set(SCAFACOS_MD5 "23867540ec32e63ce71d6ecc105278d2" CACHE STRING "MD5 checksum of SCAFACOS tarball") mark_as_advanced(SCAFACOS_URL) mark_as_advanced(SCAFACOS_MD5) GetFallbackURL(SCAFACOS_URL SCAFACOS_FALLBACK) - - # version 1.0.1 needs a patch to compile and linke cleanly with GCC 10 and later. - file(DOWNLOAD ${LAMMPS_THIRDPARTY_URL}/scafacos-1.0.1-fix.diff ${CMAKE_CURRENT_BINARY_DIR}/scafacos-1.0.1.fix.diff - EXPECTED_HASH MD5=4baa1333bb28fcce102d505e1992d032) - - find_program(HAVE_PATCH patch) - if(NOT HAVE_PATCH) - message(FATAL_ERROR "The 'patch' program is required to build the ScaFaCoS library") - endif() - include(ExternalProject) ExternalProject_Add(scafacos_build URL ${SCAFACOS_URL} ${SCAFACOS_FALLBACK} URL_MD5 ${SCAFACOS_MD5} - PATCH_COMMAND patch -p1 < ${CMAKE_CURRENT_BINARY_DIR}/scafacos-1.0.1.fix.diff CONFIGURE_COMMAND /configure --prefix= --disable-doc --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m --with-internal-fftw --with-internal-pfft diff --git a/lib/scafacos/Install.py b/lib/scafacos/Install.py index 28bcf43086..de08791074 100644 --- a/lib/scafacos/Install.py +++ b/lib/scafacos/Install.py @@ -16,11 +16,12 @@ parser = ArgumentParser(prog='Install.py', description="LAMMPS library build wra # settings -version = "1.0.1" +version = "1.0.4" # known checksums for different ScaFaCoS versions. used to validate the download. checksums = { \ '1.0.1' : 'bd46d74e3296bd8a444d731bb10c1738' \ + '1.0.4' : '23867540ec32e63ce71d6ecc105278d2' \ } # extra help message From 706aa1971084bcd060a520dea26ea9598d0b8ce5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 25 Apr 2025 20:05:09 -0400 Subject: [PATCH 04/21] Use type/ratio instead of type/fraction to select charged types --- .../atomic-pair-buck_coul_cut_qeq_point.yaml | 274 ++++++++--------- ...tomic-pair-buck_coul_cut_qeq_shielded.yaml | 274 ++++++++--------- .../tests/atomic-pair-pedone.yaml | 146 ++++----- .../tests/atomic-pair-reaxff-acks2.yaml | 278 +++++++++--------- .../tests/atomic-pair-reaxff-qtpie.yaml | 276 ++++++++--------- .../tests/atomic-pair-reaxff.yaml | 276 ++++++++--------- .../tests/atomic-pair-reaxff_lgvdw.yaml | 276 ++++++++--------- .../tests/atomic-pair-reaxff_noqeq.yaml | 272 ++++++++--------- .../tests/atomic-pair-reaxff_tabulate.yaml | 276 ++++++++--------- .../atomic-pair-reaxff_tabulate_flag.yaml | 276 ++++++++--------- .../tests/kspace-scafacos_direct.yaml | 262 ++++++++--------- .../tests/kspace-scafacos_ewald.yaml | 262 ++++++++--------- .../tests/kspace-scafacos_fmm.yaml | 262 ++++++++--------- .../tests/kspace-scafacos_fmm_tuned.yaml | 262 ++++++++--------- .../tests/kspace-scafacos_p2nfft.yaml | 262 ++++++++--------- 15 files changed, 1967 insertions(+), 1967 deletions(-) diff --git a/unittest/force-styles/tests/atomic-pair-buck_coul_cut_qeq_point.yaml b/unittest/force-styles/tests/atomic-pair-buck_coul_cut_qeq_point.yaml index 576885a6ef..af27892fe7 100644 --- a/unittest/force-styles/tests/atomic-pair-buck_coul_cut_qeq_point.yaml +++ b/unittest/force-styles/tests/atomic-pair-buck_coul_cut_qeq_point.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 17 Feb 2022 +lammps_version: 2 Apr 2025 tags: unstable -date_generated: Fri Mar 18 22:17:36 2022 +date_generated: Fri Apr 25 19:44:59 2025 epsilon: 7.5e-13 skip_tests: gpu intel single prerequisites: ! | @@ -21,7 +21,7 @@ pre_commands: ! | displace_atoms all random 0.1 0.1 0.1 623426 mass 1 28.0 mass 2 16.0 - set type 1 type/fraction 2 0.666667 998877 + set type 1 type/ratio 2 0.666667 998877 set type 1 charge 0.8 set type 2 charge 0.4 velocity all create 100 4534624 loop geom @@ -35,142 +35,142 @@ pair_coeff: ! | 2 2 1388.77 0.3623188 175.0 extract: ! "" natoms: 64 -init_vdwl: 106.41860675757 -init_coul: -129.9140700924124 +init_vdwl: -24.42807736156882 +init_coul: -131.75120059001813 init_stress: ! |- - -2.8069812877025680e+02 -4.4806768911794171e+02 -5.0378472147221044e+02 3.9357896002405380e+02 -4.6782123097483543e+02 1.9690042286173212e+02 + -6.8611278946113976e+02 -8.4852099966145420e+02 -7.2493943802866158e+02 8.7199041253461814e+02 -6.9309149754481655e+02 1.0108767842057036e+03 init_forces: ! |2 - 1 7.9125122896296922e+00 -2.1014839690852849e+00 1.0994080971957654e+01 - 2 -8.6188789139298905e+00 -1.8333074427098923e+00 6.9043233196778493e+00 - 3 7.8498612200411868e+00 -2.1754399089581845e+01 -2.8862198492435933e+00 - 4 6.0059474900265855e+00 2.0200604615492711e+01 -3.6502720655785064e+00 - 5 -1.0414088486908696e+01 -1.2032673161543727e+01 -8.1683250459138641e+00 - 6 2.4526971509997360e+00 1.6151940503875748e+00 3.9699353225387135e+00 - 7 1.1484521325651471e+01 2.6251346011917382e+00 -5.0509149729671243e-01 - 8 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+date_generated: Fri Apr 25 19:45:00 2025 epsilon: 7.5e-13 skip_tests: gpu intel single prerequisites: ! | @@ -21,7 +21,7 @@ pre_commands: ! | displace_atoms all random 0.1 0.1 0.1 623426 mass 1 28.0 mass 2 16.0 - set type 1 type/fraction 2 0.666667 998877 + set type 1 type/ratio 2 0.666667 998877 set type 1 charge 0.8 set type 2 charge 0.4 velocity all create 100 4534624 loop geom @@ -35,142 +35,142 @@ pair_coeff: ! | 2 2 1388.77 0.3623188 175.0 extract: ! 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1.0453190231114557e+00 4.9844624853682458e+00 + 59 -2.1627613089063320e+01 1.6143674147383642e+01 9.9302354820848162e+00 + 60 1.1759638656141642e+00 -9.4125286302183593e+00 -9.6163170827332518e+00 + 61 -1.4344671515643032e+01 -2.6738694134214182e+01 -9.5336519003865412e+00 + 62 -6.8336789385796326e+00 -4.7470421885200578e+00 3.9087758544070783e+00 + 63 1.7031242585666934e+01 -1.5637458944136915e+00 -4.5767787515407932e+00 + 64 2.7839163157538515e+01 2.9780496899845449e+01 -1.8284768837842492e+01 ... diff --git a/unittest/force-styles/tests/atomic-pair-pedone.yaml b/unittest/force-styles/tests/atomic-pair-pedone.yaml index 82c6405e65..7d4c4446f5 100644 --- a/unittest/force-styles/tests/atomic-pair-pedone.yaml +++ b/unittest/force-styles/tests/atomic-pair-pedone.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 7 Feb 2024 +lammps_version: 2 Apr 2025 tags: unstable -date_generated: Tue Apr 9 07:44:34 2024 +date_generated: Fri Apr 25 19:44:29 2025 epsilon: 7.5e-13 skip_tests: prerequisites: ! | @@ -19,7 +19,7 @@ pre_commands: ! | displace_atoms all random 0.1 0.1 0.1 623426 mass 1 40.0 mass 2 16.0 - set type 1 type/fraction 2 0.5 998877 + set type 1 type/ratio 2 0.5 998877 set type 1 charge 1.2 set type 2 charge -1.2 velocity all create 100 4534624 loop geom @@ -35,78 +35,78 @@ extract: ! | r0 2 alpha 2 natoms: 32 -init_vdwl: -0.05846735245123568 -init_coul: -127.6163776098739 +init_vdwl: 2.9494509357483256 +init_coul: -117.6172409199394 init_stress: ! |- - -2.3766889264059056e+01 -4.4271670366067475e+01 -2.5180846524036202e+01 5.0038886969182466e+00 1.8669335074554186e-01 -5.7263597257471289e+01 + -2.2541355315451575e+01 -4.7089488305762060e+01 2.3012720857944640e+01 -6.8220029718273878e+00 1.0291889629007059e+01 2.3174252164545656e+01 init_forces: ! |2 - 1 1.3068329866550368e+00 -3.2426393314368136e+00 -1.7090059822217059e+00 - 2 -8.3708962469663994e-01 8.0332716327131255e+00 3.3880696306892157e+00 - 3 1.0817171269316166e+00 6.9121377930223904e-01 6.1164739509900095e+00 - 4 -6.2705188270402727e+00 -8.8174699380428727e+00 -6.6683743935745587e+00 - 5 2.8006317273000447e-01 -1.4785785338160322e+00 2.1291363801130675e-01 - 6 -9.9407772093842439e-02 3.0597043453576771e+00 2.6317878547215199e+00 - 7 -3.0340486322792599e+00 1.3184658303824097e+00 3.6223571622028894e+00 - 8 5.0115915641263573e+00 -4.9677051620674799e+00 -6.1712277135681015e+00 - 9 -6.1985573132343514e+00 -2.9794836727762029e+00 -1.3747449204783135e+00 - 10 6.8202263133821162e-02 -8.8740995444094821e+00 -3.7669178307548044e+00 - 11 1.8229752044042762e+00 1.2148573816886858e+00 -4.4347407582895784e+00 - 12 -3.9294213238803009e+00 8.8686068238310583e+00 -1.5696200877040254e+00 - 13 4.6671449089488757e+00 -4.6189653076982848e+00 -1.3124536997564062e+00 - 14 4.5651421484368113e-02 -2.3521973378049634e+00 -1.6447916834323362e+00 - 15 2.0718235766251047e+00 -1.0016787355222116e+00 2.6102514913196893e+00 - 16 4.2906354719273310e+00 5.5091935314875675e+00 2.3081189742020186e-01 - 17 2.4088963659786491e+00 2.6695675589930521e+00 3.5122235738936918e+00 - 18 3.4512362576614999e+00 -4.1430347952161721e+00 4.2175118122911428e+00 - 19 -1.1172781222643726e+00 5.0374260939675146e+00 6.1287692774066489e+00 - 20 4.7466340882928550e+00 4.2198180415705018e+00 -8.2329099903756351e+00 - 21 4.9922952432844170e-01 -3.3643476589192347e+00 -3.4586600244054257e+00 - 22 1.9519912199733915e+00 2.3651493661604901e+00 1.9718930394593539e+00 - 23 3.2436581993388014e+00 9.2909318945485386e-01 4.6199095913337018e+00 - 24 -4.6577163797485408e+00 1.0944440231458034e-01 -3.9975755528276791e+00 - 25 -8.9409463869190198e+00 2.4726478248668329e+00 3.7066236847004816e+00 - 26 1.1745295461487557e+00 -6.0775548138182502e+00 3.9173262687577626e-01 - 27 2.1387234883139223e+00 -9.1458060453528878e-01 3.4582641764483730e+00 - 28 -5.4502482566484289e+00 3.4786802718788201e+00 2.2450528597292503e+00 - 29 -7.5667651846088226e+00 -1.4577149705984696e+00 -3.9568568740165220e+00 - 30 3.1230549128026425e-01 1.3068114717904746e+00 1.5378868153458369e+00 - 31 3.8386185003687259e+00 2.2553073046534435e+00 -1.3273631790345837e+00 - 32 3.6895374447617666e+00 7.5079155624842708e-01 -9.7729039239942395e-01 -run_vdwl: -0.05936305172833948 -run_coul: -127.68271387147016 + 1 -6.3362664460989571e+00 -5.5675953809005563e+00 5.2433022853406435e+00 + 2 2.5272841018026293e+00 3.2861696119140240e+00 5.1290078308024700e-01 + 3 2.8736330741366913e+00 -8.0101217621013632e+00 4.4239459866944779e+00 + 4 -4.9391946500861614e+00 2.4214724011119628e+00 -7.4043372804161267e-01 + 5 -8.7458417440617655e+00 6.8178024464161542e+00 -1.5663609486435133e+00 + 6 -5.8354492582570430e+00 2.7855923148292092e+00 1.4318145567550462e+00 + 7 1.7890721158820868e+00 6.8992160685063055e+00 -1.1136932457245847e+00 + 8 5.4120153449924553e+00 -3.5994382606092812e-01 -3.2708887191436808e-01 + 9 5.7881794761494660e+00 -6.1254552176265298e+00 -6.1490199189764700e+00 + 10 4.8164597621270566e+00 -4.4686579184574908e+00 5.2515680103836004e+00 + 11 4.2086429123657112e+00 -8.2328758425938720e+00 -3.1060548730017362e-01 + 12 4.7188924784061506e+00 3.1580116468695474e+00 -2.2579251614124565e+00 + 13 5.9604865103183027e+00 2.6846927396057372e+00 3.5343615137944799e+00 + 14 3.5183987706957316e+00 7.4936876877498082e-01 -4.3877154472799802e+00 + 15 -2.5857201237785765e+00 -8.8984967505572623e+00 8.4419388786976446e-01 + 16 -6.3790360037106648e+00 -3.4247137010744733e+00 5.6009632092402084e-01 + 17 6.8014093900381329e+00 6.4725654630428648e+00 4.8638728543865142e+00 + 18 -2.4700553932782943e-01 1.3905753516717705e+00 -2.0522890037710946e+00 + 19 5.6796417186406014e+00 -1.3728496235202594e+00 -5.2554898977322235e+00 + 20 -5.8145115485094490e+00 3.8264076387599641e+00 -4.3838538606987747e+00 + 21 -6.2453302443758076e+00 6.6621794831544410e+00 1.0191014239559351e+00 + 22 8.9712442238868295e-01 -4.3443495194647648e+00 -1.8159514646102606e-01 + 23 5.2570937097213655e+00 4.2303429620270752e+00 2.8088473969152221e+00 + 24 -5.4961271569978800e+00 2.9596806633454198e-01 1.7064029673830192e-01 + 25 4.0282476230053543e+00 -4.8286997854324856e+00 7.2684638290451762e+00 + 26 5.6837921153548354e-02 -3.3752285785643177e-01 4.4480107472333037e+00 + 27 -8.0757599871404762e-01 4.2229293962869949e+00 -1.7316136160711428e+00 + 28 -8.4995068885602993e+00 -3.7372509333611879e+00 -3.8455139533986062e+00 + 29 4.2112944028294166e+00 6.1502884378944369e+00 6.6909132996538945e-02 + 30 -5.6752140031420162e-01 3.3303564881676357e+00 -3.8797620147611966e+00 + 31 1.6109595211066583e+00 -4.4336201570638032e+00 -8.6055214046833439e-01 + 32 -7.6565862529673545e+00 -1.2417860092962250e+00 -3.4045165834577240e+00 +run_vdwl: 2.946730704634551 +run_coul: -117.63239014130372 run_stress: ! |- - -2.3775085785175861e+01 -4.4287200358424037e+01 -2.5219014434426338e+01 5.0215354612619398e+00 1.6449805968891407e-01 -5.7274887432938485e+01 + -2.2525567143236341e+01 -4.7156926714844516e+01 2.3017372730894518e+01 -6.8115721623881766e+00 1.0270080569586144e+01 2.3184821973405956e+01 run_forces: ! |2 - 1 1.2991722692082786e+00 -3.2346896741423627e+00 -1.7041329770094276e+00 - 2 -8.3577389730915552e-01 8.0381530163215924e+00 3.3923109270711151e+00 - 3 1.0835047785054042e+00 6.9319911007073187e-01 6.1150295417259430e+00 - 4 -6.2592674457409263e+00 -8.8205393549813724e+00 -6.6664974877688721e+00 - 5 2.8319324224275277e-01 -1.4769949542028844e+00 2.1366042708413130e-01 - 6 -1.0153594962155643e-01 3.0590371871661279e+00 2.6305719846785136e+00 - 7 -3.0312781169981404e+00 1.3253014477860192e+00 3.6137212324460495e+00 - 8 5.0065920194766118e+00 -4.9738538898220481e+00 -6.1680653045217282e+00 - 9 -6.1953589072633033e+00 -2.9840507476418630e+00 -1.3858506137213893e+00 - 10 7.2110931001166223e-02 -8.8715664120515498e+00 -3.7622114666042830e+00 - 11 1.8261227725248501e+00 1.2127884088947380e+00 -4.4352512345078896e+00 - 12 -3.9286782746032927e+00 8.8761060543305845e+00 -1.5679267227812392e+00 - 13 4.6639719242626425e+00 -4.6221575223138132e+00 -1.3189131763776332e+00 - 14 4.5202926162814835e-02 -2.3548742883712031e+00 -1.6491976796732051e+00 - 15 2.0720535642022995e+00 -1.0069819281480463e+00 2.6083600468918844e+00 - 16 4.2902983639126537e+00 5.5131718679546795e+00 2.3830711385553280e-01 - 17 2.4096838033622459e+00 2.6710791048618789e+00 3.5085731540934209e+00 - 18 3.4514062725618015e+00 -4.1373868590762886e+00 4.2169294048595312e+00 - 19 -1.1264411792212099e+00 5.0227271243385347e+00 6.1237583999889607e+00 - 20 4.7393545880453329e+00 4.2216825100295452e+00 -8.2318896574215081e+00 - 21 5.0316022185802045e-01 -3.3658905024666987e+00 -3.4562503451177298e+00 - 22 1.9368078287723918e+00 2.3534799016713426e+00 1.9729696376413666e+00 - 23 3.2400632484576661e+00 9.3259676426325444e-01 4.6157700185053541e+00 - 24 -4.6586992607556210e+00 1.1241261874328348e-01 -3.9896118917888690e+00 - 25 -8.9349626587186393e+00 2.4768648221903695e+00 3.7112080381606569e+00 - 26 1.1679346190142463e+00 -6.0828712249034158e+00 3.8801942263557465e-01 - 27 2.1417538088342263e+00 -9.0746081465677486e-01 3.4626716637488029e+00 - 28 -5.4328133673274284e+00 3.4793352823397115e+00 2.2408588660642268e+00 - 29 -7.5599171237192415e+00 -1.4574882072609379e+00 -3.9594670101361755e+00 - 30 3.1095531392911402e-01 1.2978745340983431e+00 1.5451191860370526e+00 - 31 3.8408681082369638e+00 2.2573010571848813e+00 -1.3280944539185844e+00 - 32 3.6805155767070339e+00 7.5369556779361924e-01 -9.7447904413958231e-01 + 1 -6.3264957631043668e+00 -5.5616677894844813e+00 5.2377447488028963e+00 + 2 2.5207850475887850e+00 3.2933848159449859e+00 5.1315455663128340e-01 + 3 2.8750295592286625e+00 -8.0138261672438134e+00 4.4151844065328429e+00 + 4 -4.9347930073892989e+00 2.4187029727401019e+00 -7.4775999883115363e-01 + 5 -8.7447100707946799e+00 6.8206185721270369e+00 -1.5619840332009798e+00 + 6 -5.8305897654694814e+00 2.7780662546795476e+00 1.4267264531175377e+00 + 7 1.7896384256206381e+00 6.8972435833503596e+00 -1.1125436080011231e+00 + 8 5.4120919552199327e+00 -3.5503131760790568e-01 -3.1974520611780971e-01 + 9 5.7884847630254344e+00 -6.1307120766105445e+00 -6.1495320493381138e+00 + 10 4.8185686480859236e+00 -4.4762773417587027e+00 5.2481373174384505e+00 + 11 4.2135475251874048e+00 -8.2387623515652439e+00 -3.1188179923143239e-01 + 12 4.7124325385207309e+00 3.1606948907632155e+00 -2.2565255296795415e+00 + 13 5.9544243762048774e+00 2.6912324208789991e+00 3.5211152379641941e+00 + 14 3.5207571976492793e+00 7.5181873269499699e-01 -4.3880524213969254e+00 + 15 -2.5875210973741130e+00 -8.9010778414559244e+00 8.4782734849777330e-01 + 16 -6.3773119007243251e+00 -3.4198420030599590e+00 5.6623606538922155e-01 + 17 6.8009728867260311e+00 6.4705188296770970e+00 4.8651207615988579e+00 + 18 -2.4123426888532529e-01 1.3897011792888114e+00 -2.0573303133668390e+00 + 19 5.6650470032526172e+00 -1.3761862890657235e+00 -5.2514202264245942e+00 + 20 -5.8202993837499326e+00 3.8258925741304184e+00 -4.3814889474065488e+00 + 21 -6.2459886187466838e+00 6.6655141349421223e+00 1.0181439506082162e+00 + 22 8.8992182249454221e-01 -4.3434133291733037e+00 -1.8142856053326917e-01 + 23 5.2543116984459735e+00 4.2325076585148267e+00 2.8058589684741122e+00 + 24 -5.5017381721075953e+00 2.9208729455984078e-01 1.7043880822112661e-01 + 25 4.0233655159335449e+00 -4.8288192300109944e+00 7.2771341503708964e+00 + 26 6.0207373247735951e-02 -3.4632929070626806e-01 4.4482803799386108e+00 + 27 -8.0508089814358330e-01 4.2342919914977442e+00 -1.7273706488490252e+00 + 28 -8.4918987161213995e+00 -3.7305556342399067e+00 -3.8360170295313090e+00 + 29 4.2080753755658806e+00 6.1482903636161481e+00 6.4803422163866947e-02 + 30 -5.6440104734860830e-01 3.3297479003899353e+00 -3.8787255178702176e+00 + 31 1.6129614203717417e+00 -4.4315790587258928e+00 -8.6310081340658296e-01 + 32 -7.6485604224103430e+00 -1.2462344490875306e+00 -3.4009998725644341e+00 ... diff --git a/unittest/force-styles/tests/atomic-pair-reaxff-acks2.yaml b/unittest/force-styles/tests/atomic-pair-reaxff-acks2.yaml index a805de7029..c079e4abef 100644 --- a/unittest/force-styles/tests/atomic-pair-reaxff-acks2.yaml +++ b/unittest/force-styles/tests/atomic-pair-reaxff-acks2.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 17 Feb 2022 +lammps_version: 2 Apr 2025 tags: slow, unstable -date_generated: Fri Mar 18 22:17:38 2022 +date_generated: Fri Apr 25 19:44:14 2025 epsilon: 7.5e-09 skip_tests: omp prerequisites: ! | @@ -21,7 +21,7 @@ pre_commands: ! | displace_atoms all random 0.1 0.1 0.1 623426 mass 1 1.0 mass 2 16.0 - set type 1 type/fraction 2 0.333333333 998877 + set type 1 type/ratio 2 0.333333333 998877 set type 1 charge 0.01 set type 2 charge -0.02 velocity all create 100 4534624 loop geom @@ -33,142 +33,142 @@ pair_coeff: ! | * * acks2_ff.water H O extract: ! 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-6.4026291305518242e+01 8.3220782826351268e+01 + 59 5.7480820920591668e+01 -5.2925006378894786e+01 -4.1280109521363109e+01 + 60 -2.9840109219026999e+01 1.2011707295697519e+02 -1.2229117904432887e+02 + 61 3.2515409458936332e+01 -1.2623339975548464e+02 -6.1862716855047999e+01 + 62 1.3257579453923380e+01 6.0276007594923783e+01 2.6035906927294644e+01 + 63 1.2042921036627455e+02 1.6386089692909756e+01 -9.8260527172630532e+01 + 64 7.3573620659404568e+01 6.9980998327504309e+01 -4.0464852761315164e+01 ... diff --git a/unittest/force-styles/tests/atomic-pair-reaxff-qtpie.yaml b/unittest/force-styles/tests/atomic-pair-reaxff-qtpie.yaml index 00524a037d..d74acc22c5 100644 --- a/unittest/force-styles/tests/atomic-pair-reaxff-qtpie.yaml +++ b/unittest/force-styles/tests/atomic-pair-reaxff-qtpie.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 29 Aug 2024 +lammps_version: 2 Apr 2025 tags: slow, unstable -date_generated: Fri Nov 15 13:22:57 2024 +date_generated: Fri Apr 25 19:44:15 2025 epsilon: 2e-10 skip_tests: kokkos_omp prerequisites: ! | @@ -22,8 +22,8 @@ pre_commands: ! | mass 1 1.0 mass 2 12.0 mass 3 16.0 - set type 1 type/fraction 2 0.5 998877 - set type 2 type/fraction 3 0.5 887766 + set type 1 type/ratio 2 0.5 998877 + set type 2 type/ratio 3 0.5 887766 set type 1 charge 0.00 set type 2 charge 0.01 set type 3 charge -0.01 @@ -36,142 +36,142 @@ pair_coeff: ! | * * ffield.reax.mattsson H C O extract: ! 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pre_commands: ! | mass 1 1.0 mass 2 12.0 mass 3 16.0 - set type 1 type/fraction 2 0.5 998877 - set type 2 type/fraction 3 0.5 887766 + set type 1 type/ratio 2 0.5 998877 + set type 2 type/ratio 3 0.5 887766 set type 1 charge 0.00 set type 2 charge 0.01 set type 3 charge -0.01 @@ -36,142 +36,142 @@ pair_coeff: ! | * * ffield.reax.mattsson H C O extract: ! 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! | @@ -22,8 +22,8 @@ pre_commands: ! | mass 1 1.0 mass 2 12.0 mass 3 16.0 - set type 1 type/fraction 2 0.5 998877 - set type 2 type/fraction 3 0.5 887766 + set type 1 type/ratio 2 0.5 998877 + set type 2 type/ratio 3 0.5 887766 set type 1 charge 0.00 set type 2 charge 0.01 set type 3 charge -0.01 @@ -36,142 +36,142 @@ pair_coeff: ! | * * ffield.reax.lg H C O extract: ! 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-3.9192617032126570e+01 -3.4219181581215778e+01 + 60 -1.8485499260686038e+02 2.8305583303727462e+02 -2.2432928430341721e+02 + 61 2.6061068072479067e+01 -4.4835807336095002e+01 2.5319993832814450e+01 + 62 4.4057585739624301e+01 -8.2850202022018689e+00 -1.0331535362907114e+02 + 63 7.6073746968160677e+01 3.1305825710528662e+01 -9.3157490618910003e+01 + 64 -1.9685819879576993e+01 -8.1279780357037055e+01 2.0545752546275725e+01 ... diff --git a/unittest/force-styles/tests/atomic-pair-reaxff_noqeq.yaml b/unittest/force-styles/tests/atomic-pair-reaxff_noqeq.yaml index 64812a6edf..a3a01d279f 100644 --- a/unittest/force-styles/tests/atomic-pair-reaxff_noqeq.yaml +++ b/unittest/force-styles/tests/atomic-pair-reaxff_noqeq.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 17 Feb 2022 +lammps_version: 2 Apr 2025 tags: slow, unstable -date_generated: Fri Mar 18 22:29:51 2022 +date_generated: Fri Apr 25 19:44:18 2025 epsilon: 2e-11 skip_tests: prerequisites: ! | @@ -20,7 +20,7 @@ pre_commands: ! | displace_atoms all random 0.1 0.1 0.1 623426 mass 1 12.0 mass 2 13.0 - set type 1 type/fraction 2 0.5 998877 + set type 1 type/ratio 2 0.5 998877 set type 1 charge 0.01 set type 2 charge -0.01 velocity all create 100 4534624 loop geom @@ -32,141 +32,141 @@ pair_coeff: ! | extract: ! 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1.5685636291434261e+02 5.9889724045596175e+01 1.2644134135206694e+02 + 60 9.4088118041714566e+01 -1.1754302423002507e+02 -2.9917942572075976e+01 + 61 -4.8941897278202184e+01 1.6631010092171667e+02 6.7626150607574260e+01 + 62 1.6621288132138534e+02 7.3508136257163642e+01 2.2199877860376401e+02 + 63 4.6358635235246961e+00 -3.5577834648227258e+02 -3.8932725329434177e+01 + 64 -2.0020451298820217e+02 -1.1221396522301396e+02 3.0276234033268082e+02 ... diff --git a/unittest/force-styles/tests/atomic-pair-reaxff_tabulate.yaml b/unittest/force-styles/tests/atomic-pair-reaxff_tabulate.yaml index f8331f0aac..d3dc58e27a 100644 --- a/unittest/force-styles/tests/atomic-pair-reaxff_tabulate.yaml +++ b/unittest/force-styles/tests/atomic-pair-reaxff_tabulate.yaml @@ -1,7 +1,7 @@ --- -lammps_version: 17 Feb 2022 +lammps_version: 2 Apr 2025 tags: slow, unstable, noWindows -date_generated: Fri Mar 18 22:17:41 2022 +date_generated: Fri Apr 25 19:44:19 2025 epsilon: 1e-12 skip_tests: prerequisites: ! | @@ -23,8 +23,8 @@ pre_commands: ! | mass 1 1.0 mass 2 12.0 mass 3 16.0 - set type 1 type/fraction 2 0.5 998877 - set type 2 type/fraction 3 0.5 887766 + set type 1 type/ratio 2 0.5 998877 + set type 2 type/ratio 3 0.5 887766 set type 1 charge 0.00 set type 2 charge 0.01 set type 3 charge -0.01 @@ -37,142 +37,142 @@ pair_coeff: ! | * * ffield.reax.mattsson H C O extract: ! 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epsilon: 1e-10 skip_tests: prerequisites: ! | @@ -23,8 +23,8 @@ pre_commands: ! | mass 1 1.0 mass 2 12.0 mass 3 16.0 - set type 1 type/fraction 2 0.5 998877 - set type 2 type/fraction 3 0.5 887766 + set type 1 type/ratio 2 0.5 998877 + set type 2 type/ratio 3 0.5 887766 set type 1 charge 0.00 set type 2 charge 0.01 set type 3 charge -0.01 @@ -37,142 +37,142 @@ pair_coeff: ! | * * ffield.reax.mattsson H C O extract: ! 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prerequisites: ! | @@ -21,7 +21,7 @@ pre_commands: ! | displace_atoms all random 0.1 0.1 0.1 623426 mass 1 28.0 mass 2 16.0 - set type 1 type/fraction 2 0.666667 998877 + set type 1 type/ratio 2 0.666667 998877 set type 1 charge 0.8 set type 2 charge 0.4 velocity all create 100 4534624 loop geom @@ -39,137 +39,137 @@ init_coul: 0 init_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 init_forces: ! |2 - 1 5.9853519421758639e-01 1.3735181867021682e+00 1.3553118398123448e+01 - 2 1.5495977417051812e+01 4.0901064482224800e+00 3.9689142760273075e+00 - 3 3.9634699227586596e+00 8.4304133468572440e-01 3.5938772222134912e+00 - 4 3.1090997442702091e+00 3.1184313377967317e+00 1.4537232639476148e+01 - 5 1.8022164864743666e+00 2.1524343587962651e+00 2.6722293652717743e+00 - 6 2.5854516104749719e+00 5.4074418485650408e+00 4.7591159965835574e+00 - 7 4.5085861300980330e+00 1.8504344092729441e+00 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a/unittest/force-styles/tests/kspace-scafacos_ewald.yaml +++ b/unittest/force-styles/tests/kspace-scafacos_ewald.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 28 Jul 2021 -date_generated: Thu Jul 29 13:45:55 2021 +lammps_version: 2 Apr 2025 +date_generated: Fri Apr 25 19:54:59 2025 epsilon: 7.5e-14 skip_tests: extract gpu intel omp opt single prerequisites: ! | @@ -21,7 +21,7 @@ pre_commands: ! | displace_atoms all random 0.1 0.1 0.1 623426 mass 1 28.0 mass 2 16.0 - set type 1 type/fraction 2 0.666667 998877 + set type 1 type/ratio 2 0.666667 998877 set type 1 charge 0.8 set type 2 charge 0.4 velocity all create 100 4534624 loop geom @@ -39,137 +39,137 @@ init_coul: 0 init_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 init_forces: ! |2 - 1 -3.5775283244914063e-01 7.7865587603851194e-01 8.1307158947787922e-02 - 2 1.2922670590315029e+00 1.2619641981421184e-01 -1.6451193957400917e-01 - 3 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-2.2899454321209154e+00 + 58 6.8661191831046053e-01 -4.9796634728880679e-01 4.3631559928091651e-01 + 59 -2.9076126836815037e+00 1.8258123592687108e+00 1.2607022221000599e+00 + 60 -3.0770739113392376e-01 -1.0430136900350858e-02 1.3924184379086882e-01 + 61 9.0750111143979251e-01 2.9838171557172672e+00 1.4203178381513442e+00 + 62 1.9188031562583416e-01 -1.1145021465778183e-01 1.9401583710626596e-01 + 63 -1.2514736694138444e+00 1.2079720070729896e+00 8.3792722434625477e-01 + 64 -6.0374308404966204e-01 2.5686112725485963e-02 5.3714045832417978e-01 ... diff --git a/unittest/force-styles/tests/kspace-scafacos_fmm.yaml b/unittest/force-styles/tests/kspace-scafacos_fmm.yaml index f0e6d4b7e3..8af5d92e4e 100644 --- a/unittest/force-styles/tests/kspace-scafacos_fmm.yaml +++ b/unittest/force-styles/tests/kspace-scafacos_fmm.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 28 Jul 2021 -date_generated: Thu Jul 29 13:59:36 2021 +lammps_version: 2 Apr 2025 +date_generated: Fri Apr 25 19:54:59 2025 epsilon: 7.5e-14 skip_tests: extract gpu intel omp opt single prerequisites: ! | @@ -21,7 +21,7 @@ pre_commands: ! | displace_atoms all random 0.1 0.1 0.1 623426 mass 1 28.0 mass 2 16.0 - set type 1 type/fraction 2 0.666667 998877 + set type 1 type/ratio 2 0.666667 998877 set type 1 charge 0.8 set type 2 charge 0.4 velocity all create 100 4534624 loop geom @@ -40,137 +40,137 @@ init_coul: 0 init_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 init_forces: ! |2 - 1 2.7339063940784997e-01 1.0398584642438784e+00 1.3876677115623822e+01 - 2 1.5449478859210185e+01 3.9807646407771706e+00 3.8452108818218989e+00 - 3 3.7922292228486154e+00 8.3278982858858719e-01 3.4558764596299913e+00 - 4 2.9439022400900794e+00 2.9425316358213460e+00 1.4537815418061934e+01 - 5 1.5918282318857477e+00 1.9466923187369278e+00 2.4920164317022322e+00 - 6 2.6259096626027763e+00 5.3690548045118343e+00 4.7280720643143459e+00 - 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b/unittest/force-styles/tests/kspace-scafacos_fmm_tuned.yaml index 26eed51ded..ef056ed54e 100644 --- a/unittest/force-styles/tests/kspace-scafacos_fmm_tuned.yaml +++ b/unittest/force-styles/tests/kspace-scafacos_fmm_tuned.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 28 Jul 2021 -date_generated: Thu Jul 29 13:50:59 2021 +lammps_version: 2 Apr 2025 +date_generated: Fri Apr 25 19:55:00 2025 epsilon: 7.5e-14 skip_tests: extract gpu intel omp opt single prerequisites: ! | @@ -21,7 +21,7 @@ pre_commands: ! | displace_atoms all random 0.1 0.1 0.1 623426 mass 1 28.0 mass 2 16.0 - set type 1 type/fraction 2 0.666667 998877 + set type 1 type/ratio 2 0.666667 998877 set type 1 charge 0.8 set type 2 charge 0.4 velocity all create 100 4534624 loop geom @@ -41,137 +41,137 @@ init_coul: 0 init_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 init_forces: ! |2 - 1 2.7348813331578381e-01 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1.0448007367147197e+01 7.2741793714323402e+00 + 61 9.3250316821566113e+00 1.1942618597223458e+01 1.0452024049356730e+01 + 62 9.4131706166972293e+00 1.2542573623136953e+01 1.2981299519513076e+01 + 63 1.1525459497454007e+01 1.0665112823456411e+01 1.3330921215751877e+01 + 64 1.2368817110068770e+01 1.2672220208335444e+01 9.1811585459310798e+00 ... diff --git a/unittest/force-styles/tests/kspace-scafacos_p2nfft.yaml b/unittest/force-styles/tests/kspace-scafacos_p2nfft.yaml index 4d942c0684..ce163c4b93 100644 --- a/unittest/force-styles/tests/kspace-scafacos_p2nfft.yaml +++ b/unittest/force-styles/tests/kspace-scafacos_p2nfft.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 28 Jul 2021 -date_generated: Thu Jul 29 13:45:55 2021 +lammps_version: 2 Apr 2025 +date_generated: Fri Apr 25 19:55:01 2025 epsilon: 7.5e-14 skip_tests: extract gpu intel omp opt single prerequisites: ! | @@ -21,7 +21,7 @@ pre_commands: ! | displace_atoms all random 0.1 0.1 0.1 623426 mass 1 28.0 mass 2 16.0 - set type 1 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From f1edc7f2220a2e1f1b57f841c4a4ac61468a1704 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 25 Apr 2025 20:15:36 -0400 Subject: [PATCH 05/21] whitespace --- fortran/lammps.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/fortran/lammps.f90 b/fortran/lammps.f90 index 4e11856e68..4baff4d03a 100644 --- a/fortran/lammps.f90 +++ b/fortran/lammps.f90 @@ -2974,7 +2974,7 @@ CONTAINS ELSE Ccutoff = 1.0_c_double END IF - + Cid = f2c_string(id) idx = lammps_request_single_neighlist(self%handle, Cid, Cflags, Ccutoff) IF (idx < 0) THEN From 7102cc258826be2752ad560bd73e513f23c5961b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 25 Apr 2025 20:31:16 -0400 Subject: [PATCH 06/21] use bold font for column titles --- doc/graphviz/lammps-releases.dot | 6 +++--- doc/src/JPG/lammps-releases.png | Bin 69780 -> 71193 bytes 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/graphviz/lammps-releases.dot b/doc/graphviz/lammps-releases.dot index f641cac029..fb11f4bd68 100644 --- a/doc/graphviz/lammps-releases.dot +++ b/doc/graphviz/lammps-releases.dot @@ -5,13 +5,13 @@ digraph releases { github -> develop [label="Merge commits"]; { rank = "same"; - work [shape="none" label="Development branches:"] + work [shape="none" label="Development branches:" fontname="bold"] develop [label="'develop' branch" height=0.75]; maintenance [label="'maintenance' branch" height=0.75]; }; { rank = "same"; - upload [shape="none" label="Release branches:"] + upload [shape="none" label="Release branches:" fontname="bold"] release [label="'release' branch" height=0.75]; stable [label="'stable' branch" height=0.75]; }; @@ -22,7 +22,7 @@ digraph releases { maintenance -> stable [label="Updates to stable release"]; { rank = "same"; - tag [shape="none" label="Applied tags:"]; + tag [shape="none" label="Applied tags:" fontname="bold"]; patchtag [shape="box" label="patch_"]; stabletag [shape="box" label="stable_"]; updatetag [shape="box" 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z$!?Xmobr_~t5SC)-~fGh>saXJF@JS)24sllamyT#Vispm^7Rsjm~PaCgf(H zjS9YqTK7r0z~&~g_N?#Fp)1!uLodz1Ih28LgcnDa{&t+-d@kzR4o}akH|LK69}-?U zN{)9^Y&fW73Q$K&%M)p(4b9CN>FJZZ3Jr02c|nq!6BR9vL)eS#(>r?n_!Ng6IXy(; z0-(m6Hs52RxFeV;GY&)`bWTupJ>+Q%nb3^p%JN6%N^kMG<&B zgW{2klU)r0PK+o4HDo4GT%I2Ll8zQmju(#0@E?e07uIH9v0C>uP@Wj=D<#ZnJ`bMI z{~(lOAqJLuo?c#qCR)tCzRKzdZZY~NFI+A>{qMqxve0V71PNo^AT;Zhl!6R#9I#xy zdJ_vw&RCxYJ3zXe&l9zE>lBrS_KK_MjabJEjzN#QN_pMotE@4fa?x5FflnWQRPi;4 z66h+%WZYV&7;(IKoR2PhaMP+-UVwGhBW4p{y;}U-?dNwT9wBTg`GyEE@MU@;hOA}Y z2(L?bLn(o2NiQ|EIezqG%9IyhG?OQzH>u!olFu@a z=$jue4+P>-F^?~oT(n_>(v%k_%smiyPM=$x`V#n}!fw9aeppF-K*;r>QmhaQMVfIo z`Wl`F*Xb2G2)6(IuRIZnCYoORWS&zs`L_~Z$}+!eo6g_u1ONO#p;V;1bdAZ@zW=+J z4kHCe14~tWF{`0ora5~Jd9ibvmb| Date: Sat, 26 Apr 2025 00:56:47 -0400 Subject: [PATCH 07/21] add copyright header --- tools/tabulate/angle_harmonic_tabulate.py | 12 ++++++++++++ tools/tabulate/bond_morse_tabulate.py | 12 ++++++++++++ tools/tabulate/dihedral_harmonic_tabulate.py | 12 ++++++++++++ tools/tabulate/pair_bi_tabulate.py | 12 ++++++++++++ tools/tabulate/pair_hybrid_tabulate.py | 12 ++++++++++++ tools/tabulate/pair_lj_tabulate.py | 12 ++++++++++++ tools/tabulate/pair_zbladd_tabulate.py | 12 ++++++++++++ tools/tabulate/plot_forces.py | 12 ++++++++++++ tools/tabulate/wall_harmonic_tabulate.py | 12 ++++++++++++ tools/tabulate/wall_multi_tabulate.py | 12 ++++++++++++ 10 files changed, 120 insertions(+) diff --git a/tools/tabulate/angle_harmonic_tabulate.py b/tools/tabulate/angle_harmonic_tabulate.py index c3b8cd39e8..7ecf3d493e 100755 --- a/tools/tabulate/angle_harmonic_tabulate.py +++ b/tools/tabulate/angle_harmonic_tabulate.py @@ -1,4 +1,16 @@ #!/usr/bin/env python +# ---------------------------------------------------------------------- +# LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +# https://www.lammps.org/ Sandia National Laboratories +# LAMMPS Development team: developers@lammps.org +# +# Copyright (2003) Sandia Corporation. Under the terms of Contract +# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains +# certain rights in this software. This software is distributed under +# the GNU General Public License. +# +# See the README file in the top-level LAMMPS directory. +# ------------------------------------------------------------------------- from tabulate import AngleTabulate diff --git a/tools/tabulate/bond_morse_tabulate.py b/tools/tabulate/bond_morse_tabulate.py index 14b6a2adf5..f5c7963340 100755 --- a/tools/tabulate/bond_morse_tabulate.py +++ b/tools/tabulate/bond_morse_tabulate.py @@ -1,4 +1,16 @@ #!/usr/bin/env python +# ---------------------------------------------------------------------- +# LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +# https://www.lammps.org/ Sandia National Laboratories +# LAMMPS Development team: developers@lammps.org +# +# Copyright (2003) Sandia Corporation. Under the terms of Contract +# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains +# certain rights in this software. This software is distributed under +# the GNU General Public License. +# +# See the README file in the top-level LAMMPS directory. +# ------------------------------------------------------------------------- from tabulate import BondTabulate diff --git a/tools/tabulate/dihedral_harmonic_tabulate.py b/tools/tabulate/dihedral_harmonic_tabulate.py index 8f49062e43..83f89bc4de 100755 --- a/tools/tabulate/dihedral_harmonic_tabulate.py +++ b/tools/tabulate/dihedral_harmonic_tabulate.py @@ -1,4 +1,16 @@ #!/usr/bin/env python +# ---------------------------------------------------------------------- +# LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +# https://www.lammps.org/ Sandia National Laboratories +# LAMMPS Development team: developers@lammps.org +# +# Copyright (2003) Sandia Corporation. Under the terms of Contract +# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains +# certain rights in this software. This software is distributed under +# the GNU General Public License. +# +# See the README file in the top-level LAMMPS directory. +# ------------------------------------------------------------------------- from tabulate import DihedralTabulate diff --git a/tools/tabulate/pair_bi_tabulate.py b/tools/tabulate/pair_bi_tabulate.py index 233cbe4d69..8a0fb39220 100755 --- a/tools/tabulate/pair_bi_tabulate.py +++ b/tools/tabulate/pair_bi_tabulate.py @@ -1,4 +1,16 @@ #!/usr/bin/env python3 +# ---------------------------------------------------------------------- +# LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +# https://www.lammps.org/ Sandia National Laboratories +# LAMMPS Development team: developers@lammps.org +# +# Copyright (2003) Sandia Corporation. Under the terms of Contract +# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains +# certain rights in this software. This software is distributed under +# the GNU General Public License. +# +# See the README file in the top-level LAMMPS directory. +# ------------------------------------------------------------------------- from tabulate import PairTabulate import sys diff --git a/tools/tabulate/pair_hybrid_tabulate.py b/tools/tabulate/pair_hybrid_tabulate.py index 98e2814233..e2adb09044 100755 --- a/tools/tabulate/pair_hybrid_tabulate.py +++ b/tools/tabulate/pair_hybrid_tabulate.py @@ -1,4 +1,16 @@ #!/usr/bin/env python +# ---------------------------------------------------------------------- +# LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +# https://www.lammps.org/ Sandia National Laboratories +# LAMMPS Development team: developers@lammps.org +# +# Copyright (2003) Sandia Corporation. Under the terms of Contract +# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains +# certain rights in this software. This software is distributed under +# the GNU General Public License. +# +# See the README file in the top-level LAMMPS directory. +# ------------------------------------------------------------------------- from tabulate import PairTabulate diff --git a/tools/tabulate/pair_lj_tabulate.py b/tools/tabulate/pair_lj_tabulate.py index 713b10a761..96c76c4128 100755 --- a/tools/tabulate/pair_lj_tabulate.py +++ b/tools/tabulate/pair_lj_tabulate.py @@ -1,4 +1,16 @@ #!/usr/bin/env python +# ---------------------------------------------------------------------- +# LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +# https://www.lammps.org/ Sandia National Laboratories +# LAMMPS Development team: developers@lammps.org +# +# Copyright (2003) Sandia Corporation. Under the terms of Contract +# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains +# certain rights in this software. This software is distributed under +# the GNU General Public License. +# +# See the README file in the top-level LAMMPS directory. +# ------------------------------------------------------------------------- from tabulate import PairTabulate diff --git a/tools/tabulate/pair_zbladd_tabulate.py b/tools/tabulate/pair_zbladd_tabulate.py index 2791b1858f..90e6ac5ca1 100755 --- a/tools/tabulate/pair_zbladd_tabulate.py +++ b/tools/tabulate/pair_zbladd_tabulate.py @@ -1,4 +1,16 @@ #!/usr/bin/env python +# ---------------------------------------------------------------------- +# LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +# https://www.lammps.org/ Sandia National Laboratories +# LAMMPS Development team: developers@lammps.org +# +# Copyright (2003) Sandia Corporation. Under the terms of Contract +# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains +# certain rights in this software. This software is distributed under +# the GNU General Public License. +# +# See the README file in the top-level LAMMPS directory. +# ------------------------------------------------------------------------- from tabulate import PairTabulate diff --git a/tools/tabulate/plot_forces.py b/tools/tabulate/plot_forces.py index ee55a93be6..d215580fcc 100755 --- a/tools/tabulate/plot_forces.py +++ b/tools/tabulate/plot_forces.py @@ -1,5 +1,17 @@ #!/usr/bin/env python3 # -*- coding: utf-8 -*- +# ---------------------------------------------------------------------- +# LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +# https://www.lammps.org/ Sandia National Laboratories +# LAMMPS Development team: developers@lammps.org +# +# Copyright (2003) Sandia Corporation. Under the terms of Contract +# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains +# certain rights in this software. This software is distributed under +# the GNU General Public License. +# +# See the README file in the top-level LAMMPS directory. +# ------------------------------------------------------------------------- # Author: Germain Clavier (Unicaen), germain.clavier at unicaen.fr """ diff --git a/tools/tabulate/wall_harmonic_tabulate.py b/tools/tabulate/wall_harmonic_tabulate.py index 9424856dbf..dd980839f5 100755 --- a/tools/tabulate/wall_harmonic_tabulate.py +++ b/tools/tabulate/wall_harmonic_tabulate.py @@ -1,4 +1,16 @@ #!/usr/bin/env python +# ---------------------------------------------------------------------- +# LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +# https://www.lammps.org/ Sandia National Laboratories +# LAMMPS Development team: developers@lammps.org +# +# Copyright (2003) Sandia Corporation. Under the terms of Contract +# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains +# certain rights in this software. This software is distributed under +# the GNU General Public License. +# +# See the README file in the top-level LAMMPS directory. +# ------------------------------------------------------------------------- from tabulate import WallTabulate diff --git a/tools/tabulate/wall_multi_tabulate.py b/tools/tabulate/wall_multi_tabulate.py index 576889cf75..42e1be35d5 100755 --- a/tools/tabulate/wall_multi_tabulate.py +++ b/tools/tabulate/wall_multi_tabulate.py @@ -1,4 +1,16 @@ #!/usr/bin/env python +# ---------------------------------------------------------------------- +# LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +# https://www.lammps.org/ Sandia National Laboratories +# LAMMPS Development team: developers@lammps.org +# +# Copyright (2003) Sandia Corporation. Under the terms of Contract +# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains +# certain rights in this software. This software is distributed under +# the GNU General Public License. +# +# See the README file in the top-level LAMMPS directory. +# ------------------------------------------------------------------------- from tabulate import WallTabulate import os, sys From 1a1f4b1a8278ca7f1a2dcae1b304e59a69f7526a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 26 Apr 2025 02:17:54 -0400 Subject: [PATCH 08/21] correct reference --- doc/src/pair_lj_pirani.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/pair_lj_pirani.rst b/doc/src/pair_lj_pirani.rst index c7f2703c01..822d277a1b 100644 --- a/doc/src/pair_lj_pirani.rst +++ b/doc/src/pair_lj_pirani.rst @@ -74,7 +74,7 @@ electrostatic interactions. If these are desired, this pair style should be used along with a Coulomb pair style like :doc:`pair styles coul/cut or coul/long ` by using :doc:`pair style hybrid/overlay ` and a suitable -kspace style :doc:``, if needed. +:doc:`kspace style `, if needed. As discussed in :ref:`(Pirani) `, analysis of a variety of systems showed that :math:`\alpha= 4` generally works very well. In From 5169a633e5311c53487c08de6248d401ad9836d3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 26 Apr 2025 17:04:14 -0400 Subject: [PATCH 09/21] make sure cut_respa is initialized --- src/EXTRA-PAIR/pair_lj_pirani.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/EXTRA-PAIR/pair_lj_pirani.cpp b/src/EXTRA-PAIR/pair_lj_pirani.cpp index c3dafd948e..e2ece45578 100644 --- a/src/EXTRA-PAIR/pair_lj_pirani.cpp +++ b/src/EXTRA-PAIR/pair_lj_pirani.cpp @@ -39,7 +39,7 @@ using MathSpecial::square; /* ---------------------------------------------------------------------- */ -PairLJPirani::PairLJPirani(LAMMPS *lmp) : Pair(lmp) +PairLJPirani::PairLJPirani(LAMMPS *lmp) : Pair(lmp), cut_respa(nullptr) { respa_enable = 1; born_matrix_enable = 0; From bef695f70b14a822756c2d6d6c2574252ec4b91b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 27 Apr 2025 07:39:58 -0400 Subject: [PATCH 10/21] fix copy-n-paste error --- src/OPENMP/pair_lj_pirani_omp.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/OPENMP/pair_lj_pirani_omp.h b/src/OPENMP/pair_lj_pirani_omp.h index 7057562959..db19d0fbf6 100644 --- a/src/OPENMP/pair_lj_pirani_omp.h +++ b/src/OPENMP/pair_lj_pirani_omp.h @@ -17,7 +17,7 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lj/pirani,PairLJPirani); +PairStyle(lj/pirani/omp,PairLJPiraniOMP); // clang-format on #else From 31b18ad24e0cd13075d5f3be4951a4fe4f769d05 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 27 Apr 2025 10:03:35 -0400 Subject: [PATCH 11/21] update help index table --- tools/lammps-gui/help_index.table | 31 +++++++++++++++++++++++++++++++ 1 file changed, 31 insertions(+) diff --git a/tools/lammps-gui/help_index.table b/tools/lammps-gui/help_index.table index a17b24fef5..d859fac2a6 100644 --- a/tools/lammps-gui/help_index.table +++ b/tools/lammps-gui/help_index.table @@ -42,6 +42,7 @@ angle_lepton.html angle_style lepton angle_lepton.html angle_style lepton/omp angle_mesocnt.html angle_style mesocnt angle_mm3.html angle_style mm3 +angle_mwlc.html angle_style mwlc angle_none.html angle_style none angle_quartic.html angle_style quartic angle_quartic.html angle_style quartic/omp @@ -129,6 +130,7 @@ atom_modify.html atom_modify atom_style.html atom_style balance.html balance bond_bpm_rotational.html bond_style bpm/rotational +bond_bpm_spring_plastic.html bond_style bpm/spring/plastic bond_bpm_spring.html bond_style bpm/spring bond_class2.html bond_style class2 bond_class2.html bond_style class2/kk @@ -233,6 +235,8 @@ compute_event_displace.html compute event/displace compute_fabric.html compute fabric compute_fep.html compute fep compute_fep_ta.html compute fep/ta +compute_gaussian_grid_local.html compute gaussian/grid/local +compute_gaussian_grid_local.html compute gaussian/grid/local/kk compute_global_atom.html compute global/atom compute_group_group.html compute group/group compute_gyration_chunk.html compute gyration/chunk @@ -315,7 +319,9 @@ compute_smd_vol.html compute smd/vol compute_sna_atom.html compute sna/atom compute_sna_atom.html compute snad/atom compute_sna_atom.html compute sna/grid +compute_sna_atom.html compute sna/grid/kk compute_sna_atom.html compute sna/grid/local +compute_sna_atom.html compute sna/grid/local/kk compute_sna_atom.html compute snap compute_sna_atom.html compute snav/atom compute_sph_e_atom.html compute sph/e/atom @@ -358,6 +364,7 @@ compute_temp_sphere.html compute temp/sphere compute_temp_uef.html compute temp/uef compute_ti.html compute ti compute_torque_chunk.html compute torque/chunk +compute_vacf_chunk.html compute vacf/chunk compute_vacf.html compute vacf compute_vcm_chunk.html compute vcm/chunk compute_viscosity_cos.html compute viscosity/cos @@ -396,6 +403,7 @@ dihedral_hybrid.html dihedral_style hybrid/kk dihedral_lepton.html dihedral_style lepton dihedral_lepton.html dihedral_style lepton/omp dihedral_multi_harmonic.html dihedral_style multi/harmonic +dihedral_multi_harmonic.html dihedral_style multi/harmonic/kk dihedral_multi_harmonic.html dihedral_style multi/harmonic/omp dihedral_nharmonic.html dihedral_style nharmonic dihedral_nharmonic.html dihedral_style nharmonic/omp @@ -436,6 +444,7 @@ dump.html dump custom dump.html dump custom/gz dump.html dump custom/zstd dump.html dump dcd +dump.html dump extxyz dump.html dump grid dump.html dump grid/vtk dump.html dump local @@ -487,7 +496,9 @@ fix_brownian.html fix brownian/asphere fix_brownian.html fix brownian/sphere fix_charge_regulation.html fix charge/regulation fix_cmap.html fix cmap +fix_cmap.html fix cmap/kk fix_colvars.html fix colvars +fix_colvars.html fix colvars/kk fix_controller.html fix controller fix_damping_cundall.html fix damping/cundall fix_deform_pressure.html fix deform/pressure @@ -504,6 +515,7 @@ fix_drude_transform.html fix drude/transform/direct fix_drude_transform.html fix drude/transform/inverse fix_dt_reset.html fix dt/reset fix_dt_reset.html fix dt/reset/kk +fix_efield_lepton.html fix efield/lepton fix_efield.html fix efield fix_efield.html fix efield/kk fix_efield.html fix efield/tip4p @@ -614,6 +626,7 @@ fix_nve_dotc_langevin.html fix nve/dotc/langevin fix_nve_dot.html fix nve/dot fix_nve_eff.html fix nve/eff fix_nve_limit.html fix nve/limit +fix_nve_limit.html fix nve/limit/kk fix_nve_line.html fix nve/line fix_nve_manifold_rattle.html fix nve/manifold/rattle fix_nve_noforce.html fix nve/noforce @@ -647,7 +660,9 @@ fix_pafi.html fix pafi fix_pair.html fix pair fix_phonon.html fix phonon fix_pimd.html fix pimd/langevin +fix_pimd.html fix pimd/langevin/bosonic fix_pimd.html fix pimd/nvt +fix_pimd.html fix pimd/nvt/bosonic fix_planeforce.html fix planeforce fix_plumed.html fix plumed fix_poems.html fix poems @@ -670,6 +685,8 @@ fix_qeq_comb.html fix qeq/comb/omp fix_qeq_reaxff.html fix qeq/reaxff fix_qeq_reaxff.html fix qeq/reaxff/kk fix_qeq_reaxff.html fix qeq/reaxff/omp +fix_qeq_rel_reaxff.html fix qeq/rel/reaxff +fix_qeq.html fix qeq/ctip fix_qeq.html fix qeq/dynamic fix_qeq.html fix qeq/fire fix_qeq.html fix qeq/point @@ -677,11 +694,13 @@ fix_qeq.html fix qeq/shielded fix_qeq.html fix qeq/slater fix_qmmm.html fix qmmm fix_qtb.html fix qtb +fix_qtpie_reaxff.html fix qtpie/reaxff fix_reaxff_bonds.html fix reaxff/bonds fix_reaxff_bonds.html fix reaxff/bonds/kk fix_reaxff_species.html fix reaxff/species fix_reaxff_species.html fix reaxff/species/kk fix_recenter.html fix recenter +fix_recenter.html fix recenter/kk fix_restrain.html fix restrain fix_rheo_oxidation.html fix rheo/oxidation fix_rheo_pressure.html fix rheo/pressure @@ -772,6 +791,7 @@ fix_wall_reflect.html fix wall/reflect fix_wall_reflect.html fix wall/reflect/kk fix_wall_reflect_stochastic.html fix wall/reflect/stochastic fix_wall_region.html fix wall/region +fix_wall_region.html fix wall/region/kk fix_wall.html fix wall/colloid fix_wall.html fix wall/harmonic fix_wall.html fix wall/lepton @@ -783,6 +803,7 @@ fix_wall.html fix wall/morse fix_wall.html fix wall/table fix_wall_srd.html fix wall/srd fix_widom.html fix widom +geturl.html geturl group2ndx.html group2ndx group2ndx.html ndx2group group.html group @@ -919,6 +940,7 @@ pair_born.html pair_style born/gpu pair_born.html pair_style born/omp pair_bpm_spring.html pair_style bpm/spring pair_brownian.html pair_style brownian +pair_brownian.html pair_style brownian/kk pair_brownian.html pair_style brownian/omp pair_brownian.html pair_style brownian/poly pair_brownian.html pair_style brownian/poly/omp @@ -983,6 +1005,7 @@ pair_comb.html pair_style comb/omp pair_cosine_squared.html pair_style cosine/squared pair_coul_diel.html pair_style coul/diel pair_coul_diel.html pair_style coul/diel/omp +pair_coul.html pair_style coul/ctip pair_coul.html pair_style coul/cut pair_coul.html pair_style coul/cut/global pair_coul.html pair_style coul/cut/global/omp @@ -1049,6 +1072,7 @@ pair_dipole.html pair_style lj/long/dipole/long pair_dipole.html pair_style lj/sf/dipole/sf pair_dipole.html pair_style lj/sf/dipole/sf/gpu pair_dipole.html pair_style lj/sf/dipole/sf/omp +pair_dispersion_d3.html pair_style dispersion/d3 pair_dpd_coul_slater_long.html pair_style dpd/coul/slater/long pair_dpd_coul_slater_long.html pair_style dpd/coul/slater/long/gpu pair_dpd_ext.html pair_style dpd/ext @@ -1153,8 +1177,12 @@ pair_gw.html pair_style gw/zbl pair_harmonic_cut.html pair_style harmonic/cut pair_harmonic_cut.html pair_style harmonic/cut/omp pair_hbond_dreiding.html pair_style hbond/dreiding/lj +pair_hbond_dreiding.html pair_style hbond/dreiding/lj/angleoffset +pair_hbond_dreiding.html pair_style hbond/dreiding/lj/angleoffset/omp pair_hbond_dreiding.html pair_style hbond/dreiding/lj/omp pair_hbond_dreiding.html pair_style hbond/dreiding/morse +pair_hbond_dreiding.html pair_style hbond/dreiding/morse/angleoffset +pair_hbond_dreiding.html pair_style hbond/dreiding/morse/angleoffset/omp pair_hbond_dreiding.html pair_style hbond/dreiding/morse/omp pair_hdnnp.html pair_style hdnnp pair_hybrid.html pair_style hybrid @@ -1236,6 +1264,8 @@ pair_lj_long.html pair_style lj/long/coul/long/omp pair_lj_long.html pair_style lj/long/coul/long/opt pair_lj_long.html pair_style lj/long/tip4p/long pair_lj_long.html pair_style lj/long/tip4p/long/omp +pair_lj_pirani.html pair_style lj/pirani +pair_lj_pirani.html pair_style lj/pirani/omp pair_lj_relres.html pair_style lj/relres pair_lj_relres.html pair_style lj/relres/omp pair_lj.html pair_style lj/cut @@ -1469,6 +1499,7 @@ quit.html quit read_data.html read_data read_dump.html read_dump read_restart.html read_restart +region2vmd.html region2vmd region.html region replicate.html replicate rerun.html rerun From 7151f261a0e6f5a28e17b8e5ac8b72a6544eb308 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 27 Apr 2025 10:04:41 -0400 Subject: [PATCH 12/21] address sphinx formatting issue due to added paragraph --- doc/src/Build.rst | 24 +----------------------- doc/src/Build_prerequisites.rst | 22 ++++++++++++++++++++++ 2 files changed, 23 insertions(+), 23 deletions(-) create mode 100644 doc/src/Build_prerequisites.rst diff --git a/doc/src/Build.rst b/doc/src/Build.rst index ff09ee5678..c76ce2f434 100644 --- a/doc/src/Build.rst +++ b/doc/src/Build.rst @@ -14,32 +14,10 @@ As an alternative, you can download a package with pre-built executables or automated build trees, as described in the :doc:`Install ` section of the manual. -Prerequisites -------------- - -Which software you need to compile and use LAMMPS strongly depends on -which :doc:`features and settings ` and which -:doc:`optional packages ` you are trying to include. -Common to all is that you need a C++ and C compiler, where the C++ -compiler has to support at least the C++11 standard (note that some -compilers require command-line flag to activate C++11 support). -Furthermore, if you are building with CMake, you need at least CMake -version 3.20 and a compatible build tool (make or ninja-build); if you -are building the the legacy GNU make based build system you need GNU -make (other make variants are not going to work since the build system -uses features unique to GNU make) and a Unix-like build environment with -a Bourne shell, and shell tools like "sed", "grep", "touch", "test", -"tr", "cp", "mv", "rm", "ln", "diff" and so on. Parts of LAMMPS -interface with or use Python version 3.6 or later. - -The LAMMPS developers aim to keep LAMMPS very portable and usable - -at least in parts - on most operating systems commonly used for -running MD simulations. Please see the :doc:`section on portablility -` for more details. - .. toctree:: :maxdepth: 1 + Build_prerequisites Build_cmake Build_make Build_link diff --git a/doc/src/Build_prerequisites.rst b/doc/src/Build_prerequisites.rst new file mode 100644 index 0000000000..105de35102 --- /dev/null +++ b/doc/src/Build_prerequisites.rst @@ -0,0 +1,22 @@ +Prerequisites +------------- + +Which software you need to compile and use LAMMPS strongly depends on +which :doc:`features and settings ` and which +:doc:`optional packages ` you are trying to include. +Common to all is that you need a C++ and C compiler, where the C++ +compiler has to support at least the C++11 standard (note that some +compilers require command-line flag to activate C++11 support). +Furthermore, if you are building with CMake, you need at least CMake +version 3.20 and a compatible build tool (make or ninja-build); if you +are building the the legacy GNU make based build system you need GNU +make (other make variants are not going to work since the build system +uses features unique to GNU make) and a Unix-like build environment with +a Bourne shell, and shell tools like "sed", "grep", "touch", "test", +"tr", "cp", "mv", "rm", "ln", "diff" and so on. Parts of LAMMPS +interface with or use Python version 3.6 or later. + +The LAMMPS developers aim to keep LAMMPS very portable and usable - +at least in parts - on most operating systems commonly used for +running MD simulations. Please see the :doc:`section on portablility +` for more details. From db3d93210dbcd4119c3eb0830c06e6071bd5b62c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 28 Apr 2025 10:55:24 -0400 Subject: [PATCH 13/21] highlight error URLs in logwindow --- tools/lammps-gui/TODO.md | 1 + tools/lammps-gui/flagwarnings.cpp | 14 +++++++++++++- tools/lammps-gui/flagwarnings.h | 7 +++++++ 3 files changed, 21 insertions(+), 1 deletion(-) diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md index 1871c1b0aa..ff5a88740e 100644 --- a/tools/lammps-gui/TODO.md +++ b/tools/lammps-gui/TODO.md @@ -2,6 +2,7 @@ LAMMPS-GUI TODO list: # Short term goals (v1.x) +- open highlighted errorURL in web browser when clicking on it in the logfile viewer. - add a "Colors" menu to the image viewer to adjust color settings for the current image (unlike the defaults in the perferences) including assigning colors to individual atom types. diff --git a/tools/lammps-gui/flagwarnings.cpp b/tools/lammps-gui/flagwarnings.cpp index e91547288f..dce286eb3f 100644 --- a/tools/lammps-gui/flagwarnings.cpp +++ b/tools/lammps-gui/flagwarnings.cpp @@ -28,13 +28,16 @@ const QColor Red = QColor::fromRgb(0xff, 0x00, 0x00); #endif FlagWarnings::FlagWarnings(QLabel *label, QTextDocument *parent) : - QSyntaxHighlighter(parent), isWarning(QStringLiteral("^(ERROR|WARNING).*$")), summary(label), + QSyntaxHighlighter(parent), isWarning(QStringLiteral("^(ERROR|WARNING).*$")), + isURL(QStringLiteral("^.*(https://docs.lammps.org/err[0-9]+).*$")), summary(label), document(parent) { nwarnings = nlines = 0; formatWarning.setForeground(QColorConstants::Red); formatWarning.setFontWeight(QFont::Bold); + formatURL.setForeground(QColorConstants::Blue); + formatURL.setFontWeight(QFont::Bold); } void FlagWarnings::highlightBlock(const QString &text) @@ -42,11 +45,20 @@ void FlagWarnings::highlightBlock(const QString &text) // nothing to do for empty lines if (text.isEmpty()) return; + // highlight errors or warnings auto match = isWarning.match(text); if (match.hasMatch()) { ++nwarnings; setFormat(match.capturedStart(0), match.capturedLength(0), formatWarning); } + + // highlight ErrorURL links + match = isURL.match(text); + if (match.hasMatch()) { + setFormat(match.capturedStart(1), match.capturedLength(1), formatURL); + } + + // update error summary label if (document && summary) { summary->setText( QString("%1 Warnings / Errors - %2 Lines").arg(nwarnings).arg(document->lineCount())); diff --git a/tools/lammps-gui/flagwarnings.h b/tools/lammps-gui/flagwarnings.h index ad82942d62..d39771933e 100644 --- a/tools/lammps-gui/flagwarnings.h +++ b/tools/lammps-gui/flagwarnings.h @@ -32,8 +32,15 @@ protected: void highlightBlock(const QString &text) override; private: +#if QT_VERSION < QT_VERSION_CHECK(5, 15, 0) + QRegExp isWarning; + QRegExp isURL; +#else QRegularExpression isWarning; + QRegularExpression isURL; +#endif QTextCharFormat formatWarning; + QTextCharFormat formatURL; QLabel *summary; QTextDocument *document; int nwarnings, nlines; From 75d3d79fca483a5d9fedfe10b0eb53a43523156f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 28 Apr 2025 18:25:40 -0400 Subject: [PATCH 14/21] open available error URLs with double click or from context menu --- doc/src/Howto_lammps_gui.rst | 5 ++- tools/lammps-gui/TODO.md | 1 - tools/lammps-gui/flagwarnings.cpp | 3 +- tools/lammps-gui/lammps-gui.appdata.xml | 2 + tools/lammps-gui/logwindow.cpp | 56 +++++++++++++++++++++++++ tools/lammps-gui/logwindow.h | 4 ++ 6 files changed, 68 insertions(+), 3 deletions(-) diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst index 592e67abc5..f6cfdefc81 100644 --- a/doc/src/Howto_lammps_gui.rst +++ b/doc/src/Howto_lammps_gui.rst @@ -308,7 +308,10 @@ of the *Output* window showing how many warnings and errors were detected and how many lines the entire output has. By clicking on the button on the right with the warning symbol or by using the keyboard shortcut `Ctrl-N` (`Command-N` on macOS), you can jump to the next -line with a warning or error. +line with a warning or error. If there is a URL pointing to additional +explanations in the online manual, that URL will be highlighted and +double-clicking on it shall open the corresponding manual page in +the web browser. The option is also available from the context menu. By default, the *Output* window is replaced each time a run is started. The runs are counted and the run number for the current run is displayed diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md index ff5a88740e..1871c1b0aa 100644 --- a/tools/lammps-gui/TODO.md +++ b/tools/lammps-gui/TODO.md @@ -2,7 +2,6 @@ LAMMPS-GUI TODO list: # Short term goals (v1.x) -- open highlighted errorURL in web browser when clicking on it in the logfile viewer. - add a "Colors" menu to the image viewer to adjust color settings for the current image (unlike the defaults in the perferences) including assigning colors to individual atom types. diff --git a/tools/lammps-gui/flagwarnings.cpp b/tools/lammps-gui/flagwarnings.cpp index dce286eb3f..deeb9f8306 100644 --- a/tools/lammps-gui/flagwarnings.cpp +++ b/tools/lammps-gui/flagwarnings.cpp @@ -23,7 +23,8 @@ // workaround for Qt-5.12 #if QT_VERSION < QT_VERSION_CHECK(5, 14, 0) namespace QColorConstants { -const QColor Red = QColor::fromRgb(0xff, 0x00, 0x00); +const QColor Red = QColor::fromRgb(0xff, 0x00, 0x00); +const QColor Blue = QColor::fromRgb(0x00, 0x00, 0xff); } // namespace QColorConstants #endif diff --git a/tools/lammps-gui/lammps-gui.appdata.xml b/tools/lammps-gui/lammps-gui.appdata.xml index 460e47f509..875f0bfea2 100644 --- a/tools/lammps-gui/lammps-gui.appdata.xml +++ b/tools/lammps-gui/lammps-gui.appdata.xml @@ -63,6 +63,8 @@ Add text fields for editing plot title and axis labels for charts Add option to automatically open tutorial websites (enabled by default) Add preferences tab for charts to set default for title, plot colors, smooth/raw plot, smooth params + Highlight error URLs with pointers to additional explanations in log window + Double-click on highlighted URL opens it in web browser. Also available via context menu. diff --git a/tools/lammps-gui/logwindow.cpp b/tools/lammps-gui/logwindow.cpp index 82689924dc..49b168b616 100644 --- a/tools/lammps-gui/logwindow.cpp +++ b/tools/lammps-gui/logwindow.cpp @@ -18,6 +18,7 @@ #include #include +#include #include #include #include @@ -37,6 +38,7 @@ const QString LogWindow::yaml_regex = QStringLiteral("^(keywords:.*$|data:$|---$|\\.\\.\\.$| - \\[.*\\]$)"); +const QString LogWindow::url_regex = QStringLiteral("^.*(https://docs.lammps.org/err[0-9]+).*$"); LogWindow::LogWindow(const QString &_filename, QWidget *parent) : QPlainTextEdit(parent), filename(_filename), warnings(nullptr) @@ -198,8 +200,53 @@ void LogWindow::extract_yaml() file.close(); } +void LogWindow::open_errorurl() +{ + if (!errorurl.isEmpty()) QDesktopServices::openUrl(QUrl(errorurl)); +} + +void LogWindow::mouseDoubleClickEvent(QMouseEvent *event) +{ + if (event->button() == Qt::LeftButton) { + // select the entire word (non-space text) under the cursor + // we need to do it in this complicated way, since QTextCursor does not recognize + // special characters as part of a word. + auto cursor = textCursor(); + auto line = cursor.block().text(); + int begin = qMin(cursor.positionInBlock(), line.length() - 1); + + while (begin >= 0) { + if (line[begin].isSpace()) break; + --begin; + } + + int end = begin + 1; + while (end < line.length()) { + if (line[end].isSpace()) break; + ++end; + } + cursor.setPosition(cursor.position() - cursor.positionInBlock() + begin + 1); + cursor.movePosition(QTextCursor::NextCharacter, QTextCursor::KeepAnchor, end - begin - 1); + + auto text = cursor.selectedText(); + auto url = QRegularExpression(url_regex).match(text); + if (url.hasMatch()) { + errorurl = url.captured(1); + if (!errorurl.isEmpty()) { + QDesktopServices::openUrl(QUrl(errorurl)); + return; + } + } + } + // forward event to parent class for all unhandled cases + QPlainTextEdit::mouseDoubleClickEvent(event); +} + void LogWindow::contextMenuEvent(QContextMenuEvent *event) { + // reposition the cursor here, but only if there is no active selection + if (!textCursor().hasSelection()) setTextCursor(cursorForPosition(event->pos())); + // show augmented context menu auto *menu = createStandardContextMenu(); menu->addSeparator(); @@ -214,6 +261,15 @@ void LogWindow::contextMenuEvent(QContextMenuEvent *event) action->setShortcut(QKeySequence(Qt::CTRL | Qt::Key_Y)); connect(action, &QAction::triggered, this, &LogWindow::extract_yaml); } + + // process line of text where the cursor is + auto text = textCursor().block().text().replace('\t', ' ').trimmed(); + auto url = QRegularExpression(url_regex).match(text); + if (url.hasMatch()) { + errorurl = url.captured(1); + action = menu->addAction("Open &URL in Web Browser", this, &LogWindow::open_errorurl); + action->setIcon(QIcon(":/icons/help-browser.png")); + } action = menu->addAction("&Jump to next warning or error", this, &LogWindow::next_warning); action->setIcon(QIcon(":/icons/warning.png")); action->setShortcut(QKeySequence(Qt::CTRL | Qt::Key_N)); diff --git a/tools/lammps-gui/logwindow.h b/tools/lammps-gui/logwindow.h index 38bca9ba24..a3263bb2d2 100644 --- a/tools/lammps-gui/logwindow.h +++ b/tools/lammps-gui/logwindow.h @@ -32,16 +32,20 @@ private slots: void save_as(); void stop_run(); void next_warning(); + void open_errorurl(); protected: void closeEvent(QCloseEvent *event) override; + void mouseDoubleClickEvent(QMouseEvent *event) override; void contextMenuEvent(QContextMenuEvent *event) override; bool eventFilter(QObject *watched, QEvent *event) override; bool check_yaml(); private: QString filename; + QString errorurl; static const QString yaml_regex; + static const QString url_regex; FlagWarnings *warnings; QLabel *summary; }; From 0768aac1fd1bfb030672ce212cfa29c9ee6ab735 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 28 Apr 2025 18:45:57 -0400 Subject: [PATCH 15/21] update Qt platform version for flatpak build to latest 5.15 branch --- tools/lammps-gui/org.lammps.lammps-gui.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/lammps-gui/org.lammps.lammps-gui.yml b/tools/lammps-gui/org.lammps.lammps-gui.yml index a16ef5fdee..81c3b99dfa 100644 --- a/tools/lammps-gui/org.lammps.lammps-gui.yml +++ b/tools/lammps-gui/org.lammps.lammps-gui.yml @@ -1,6 +1,6 @@ id: org.lammps.lammps-gui runtime: org.kde.Platform -runtime-version: "5.15-23.08" +runtime-version: "5.15-24.08" sdk: org.kde.Sdk command: lammps-gui finish-args: From e5854ced419bba46f28c109f499c61fa04a98ee6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 28 Apr 2025 18:56:32 -0400 Subject: [PATCH 16/21] backward compatibility not needed here --- tools/lammps-gui/flagwarnings.h | 5 ----- 1 file changed, 5 deletions(-) diff --git a/tools/lammps-gui/flagwarnings.h b/tools/lammps-gui/flagwarnings.h index d39771933e..b73224223b 100644 --- a/tools/lammps-gui/flagwarnings.h +++ b/tools/lammps-gui/flagwarnings.h @@ -32,13 +32,8 @@ protected: void highlightBlock(const QString &text) override; private: -#if QT_VERSION < QT_VERSION_CHECK(5, 15, 0) - QRegExp isWarning; - QRegExp isURL; -#else QRegularExpression isWarning; QRegularExpression isURL; -#endif QTextCharFormat formatWarning; QTextCharFormat formatURL; QLabel *summary; From 053792ed4759aefbef3f3b3d30c78508efd73b7d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 28 Apr 2025 23:14:54 -0400 Subject: [PATCH 17/21] fix typo detected by copilot --- lib/scafacos/Install.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/lib/scafacos/Install.py b/lib/scafacos/Install.py index de08791074..9766d4fc1e 100644 --- a/lib/scafacos/Install.py +++ b/lib/scafacos/Install.py @@ -20,8 +20,8 @@ version = "1.0.4" # known checksums for different ScaFaCoS versions. used to validate the download. checksums = { \ - '1.0.1' : 'bd46d74e3296bd8a444d731bb10c1738' \ - '1.0.4' : '23867540ec32e63ce71d6ecc105278d2' \ + '1.0.1' : 'bd46d74e3296bd8a444d731bb10c1738', \ + '1.0.4' : '23867540ec32e63ce71d6ecc105278d2', \ } # extra help message From f9a55c0f494217bd32b53436cd3f963b5899f83e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 29 Apr 2025 08:40:47 -0400 Subject: [PATCH 18/21] update reference data in test which was updated in KIM database --- unittest/commands/test_kim_commands.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/commands/test_kim_commands.cpp b/unittest/commands/test_kim_commands.cpp index 5f997dccdf..2e43faf96e 100644 --- a/unittest/commands/test_kim_commands.cpp +++ b/unittest/commands/test_kim_commands.cpp @@ -636,7 +636,7 @@ TEST_F(KimCommandsTest, kim_query) "temperature_units=[K]"); END_HIDE_OUTPUT(); - ASSERT_THAT(variable->retrieve("alpha"), StrEq("1.654960564704273e-05")); + ASSERT_THAT(variable->retrieve("alpha"), StrEq("1.656579473023212e-05")); BEGIN_HIDE_OUTPUT(); command("clear"); From 2fa9cc7ae17352a27f89751ec40419bb5e9e28ac Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 29 Apr 2025 17:52:48 -0400 Subject: [PATCH 19/21] correct --- doc/src/Commands_removed.rst | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/src/Commands_removed.rst b/doc/src/Commands_removed.rst index cea964fe79..847fe76456 100644 --- a/doc/src/Commands_removed.rst +++ b/doc/src/Commands_removed.rst @@ -1,7 +1,7 @@ Removed commands and packages ============================= -.. contents:: \ +.. contents:: ------ @@ -15,7 +15,7 @@ with the direct alternative (if available) and print a warning. LAMMPS shell ------------ -.. versionchanged:: 29Aug2024 +.. deprecated:: 29Aug2024 The LAMMPS shell has been removed from the LAMMPS distribution. Users are encouraged to use the :ref:`LAMMPS-GUI ` tool instead. @@ -23,7 +23,7 @@ are encouraged to use the :ref:`LAMMPS-GUI ` tool instead. i-PI tool --------- -.. versionchanged:: 27Jun2024 +.. deprecated:: 27Jun2024 The i-PI tool has been removed from the LAMMPS distribution. Instead, instructions to install i-PI from PyPI via pip are provided. From f9ba063c4a19d2330a828ee7e377cfe2e52a4945 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 30 Apr 2025 12:17:31 -0400 Subject: [PATCH 20/21] add citation reminder --- tools/lammps-gui/lammps-gui.appdata.xml | 1 + tools/lammps-gui/lammpsgui.cpp | 9 +++++++-- 2 files changed, 8 insertions(+), 2 deletions(-) diff --git a/tools/lammps-gui/lammps-gui.appdata.xml b/tools/lammps-gui/lammps-gui.appdata.xml index 875f0bfea2..3061e973ea 100644 --- a/tools/lammps-gui/lammps-gui.appdata.xml +++ b/tools/lammps-gui/lammps-gui.appdata.xml @@ -62,6 +62,7 @@ Add option to visualize molecules defined through the molecule command Add text fields for editing plot title and axis labels for charts Add option to automatically open tutorial websites (enabled by default) + Add citation reminder comment to empty documents and the About dialog currently pointing to arXiv. Add preferences tab for charts to set default for title, plot colors, smooth/raw plot, smooth params Highlight error URLs with pointers to additional explanations in log window Double-click on highlighted URL opens it in web browser. Also available via context menu. diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index d515e8df78..f23f2daa31 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -68,6 +68,8 @@ static const QString blank(" "); static constexpr int BUFLEN = 256; +static const QString citeme("# When using LAMMPS-GUI in your project, please cite: " + "https://arxiv.org/abs/2503.14020\n"); LammpsGui::LammpsGui(QWidget *parent, const QString &filename) : QMainWindow(parent), ui(new Ui::LammpsGui), highlighter(nullptr), capturer(nullptr), @@ -78,6 +80,8 @@ LammpsGui::LammpsGui(QWidget *parent, const QString &filename) : { docver = ""; ui->setupUi(this); + ui->textEdit->document()->setPlainText(citeme); + ui->textEdit->document()->setModified(false); this->setCentralWidget(ui->textEdit); highlighter = new Highlighter(ui->textEdit->document()); capturer = new StdCapture; @@ -413,7 +417,8 @@ LammpsGui::~LammpsGui() void LammpsGui::new_document() { current_file.clear(); - ui->textEdit->document()->setPlainText(QString()); + ui->textEdit->document()->setPlainText(citeme); + ui->textEdit->document()->setModified(false); if (lammps.is_running()) { stop_run(); @@ -1487,10 +1492,10 @@ void LammpsGui::about() info = std::string(info, start, end - start); } + info += citeme.toStdString(); to_clipboard += info.c_str(); #if QT_CONFIG(clipboard) QGuiApplication::clipboard()->setText(to_clipboard); - info += "(Note: this text has been copied to the clipboard)\n"; #endif QMessageBox msg; From 2ab7eda64a47ea0a4f0eb92db8b6bc565c635c47 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 30 Apr 2025 16:46:22 -0400 Subject: [PATCH 21/21] improve warning and explanation about too short communication cutoff --- doc/src/Errors_details.rst | 18 +++++++++++------- src/comm_brick.cpp | 4 ++-- src/comm_tiled.cpp | 4 ++-- 3 files changed, 15 insertions(+), 11 deletions(-) diff --git a/doc/src/Errors_details.rst b/doc/src/Errors_details.rst index eba240aef7..4b510f4902 100644 --- a/doc/src/Errors_details.rst +++ b/doc/src/Errors_details.rst @@ -159,13 +159,17 @@ angle, dihedral, or improper with just one atom in the actual sub-domain. Typically, this cutoff is set to the largest cutoff from the :doc:`pair style(s) ` plus the :doc:`neighbor list skin distance ` and will typically be sufficient for all bonded -interactions. But if the pair style cutoff is small, this may not be -enough. LAMMPS will print a warning in this case using some heuristic -based on the equilibrium bond length, but that still may not be -sufficient for cases where the force constants are small and thus bonds -may be stretched very far. The communication cutoff can be adjusted -with :doc:`comm_modify cutoff \ `, but setting this -too large will waste CPU time and memory. +interactions. But if the pair style cutoff is small (e.g. with a +repulsive-only Lennard-Jones potential) this may not be enough. It is +even worse if there is no pair style defined (or the pair style is set +to "none"), since then there will be no ghost atoms created at all. + +The communication cutoff can be set or adjusted with :doc:`comm_modify +cutoff \ `, but setting this too large will waste +CPU time and memory. LAMMPS will print warnings in these cases. For +bonds it uses some heuristic based on the equilibrium bond length, but +that still may not be sufficient for cases where the force constants are +small and thus bonds may be stretched very far. .. _hint09: diff --git a/src/comm_brick.cpp b/src/comm_brick.cpp index 1e9bfe6aca..4720694759 100644 --- a/src/comm_brick.cpp +++ b/src/comm_brick.cpp @@ -209,8 +209,8 @@ void CommBrick::setup() double cut = get_comm_cutoff(); if ((cut == 0.0) && (me == 0)) - error->warning(FLERR,"Communication cutoff is 0.0. No ghost atoms " - "will be generated. Atoms may get lost."); + error->warning(FLERR,"Communication cutoff is 0.0. No ghost atoms will be generated. " + "Energies and forces may be wrong and atoms may get lost."); if (mode == Comm::MULTI) { double **cutcollectionsq = neighbor->cutcollectionsq; diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp index bc4674a6b6..6a20728790 100644 --- a/src/comm_tiled.cpp +++ b/src/comm_tiled.cpp @@ -280,8 +280,8 @@ void CommTiled::setup() double cut = get_comm_cutoff(); if ((cut == 0.0) && (me == 0)) - error->warning(FLERR,"Communication cutoff is 0.0. No ghost atoms " - "will be generated. Atoms may get lost."); + error->warning(FLERR,"Communication cutoff is 0.0. No ghost atoms will be generated. " + "Energies and forces may be wrong and atoms may get lost."); if (triclinic == 0) cutghost[0] = cutghost[1] = cutghost[2] = cut; else {