lammps

atomdata.txt

Wrote docs for extract_fix,extract_variable; fixed python so it knows about string variables; doc typo fixes; part of extract_variable unit test

2022-09-29 19:28:15 -05:00

CMakeLists.txt

require CMake version 3.16

2023-06-30 22:59:41 -04:00

data.fourmol

preparations for unit tests of the Fortran module

2023-01-30 00:06:30 -05:00

greetings.txt

Implemented more unit tests; stuck on atomfile

2022-09-29 23:39:39 -05:00

in.fourmol

preparations for unit tests of the Fortran module

2023-01-30 00:06:30 -05:00

keepstuff.f90

increase portability and standard conformance

2022-10-31 13:05:53 -04:00

test_fortran_box.f90

make capitalization and whitespace fortran coding style more consistent

2022-10-03 23:49:17 -04:00

test_fortran_commands.f90

consolidate fortran test keeper modules into a single module

2022-09-29 09:47:40 -04:00

test_fortran_configuration.f90

silence compiler warnings

2022-10-31 13:06:03 -04:00

test_fortran_create_atoms.f90

silence compiler warnings

2022-10-31 13:06:03 -04:00

test_fortran_create.f90

add c wrapper to allow testing fortran interface w/o fortran MPI libs

2022-12-11 18:00:35 -05:00

test_fortran_extract_atom.f90

make capitalization and whitespace fortran coding style more consistent

2022-10-03 23:49:17 -04:00

test_fortran_extract_compute.f90

make capitalization and whitespace fortran coding style more consistent

2022-10-03 23:49:17 -04:00

test_fortran_extract_fix.f90

make capitalization and whitespace fortran coding style more consistent

2022-10-03 23:49:17 -04:00

test_fortran_extract_global.f90

make capitalization and whitespace fortran coding style more consistent

2022-10-03 23:49:17 -04:00

test_fortran_extract_variable.f90

Refactor Fortran properties test into configuration; implemented several configuration functions and wrote unit tests for them; implemented missing unit tests

2022-10-20 20:24:59 -05:00

test_fortran_fixexternal.f90

replaced unit 0 with error_unit

2022-12-02 00:00:57 -06:00

test_fortran_gather_scatter.f90

silence compiler warnings

2023-06-14 10:26:38 -04:00

test_fortran_get_thermo.f90

add fortran unit tests for lammps_last_thermo

2023-06-10 21:36:56 -04:00

test_fortran_neighlist.f90

Implemented lmp_gather_bonds, lmp_find_*_neighlist, lmp_neighlist_num_elements, and their unit tests and documentation

2022-10-24 01:00:48 -05:00

test_fortran_properties.f90

clear memory before use

2022-12-19 20:52:15 -05:00

test_main.cpp

use same main() function as with c-library interface.

2023-02-02 21:16:20 -05:00

test_main.h

use same main() function as with c-library interface.

2023-02-02 21:16:20 -05:00

wrap_box.cpp

apply clang-format

2022-10-03 23:19:59 -04:00

wrap_commands.cpp

catch up on refactoring default destructors that were missed previously

2021-10-14 01:12:04 -04:00

wrap_configuration.cpp

simplify and modernize. apply clang-format.

2023-04-16 12:23:42 -04:00

wrap_create_atoms.cpp

silence some more compiler warnings

2022-10-31 18:02:58 -04:00

wrap_create.cpp

use same main() function as with c-library interface.

2023-02-02 21:16:20 -05:00

wrap_extract_atom.cpp

apply clang-format

2022-10-03 23:19:59 -04:00

wrap_extract_compute.cpp

apply clang-format

2022-10-03 23:19:59 -04:00

wrap_extract_fix.cpp

apply clang-format

2022-10-03 23:19:59 -04:00

wrap_extract_global.cpp

apply clang-format

2022-10-03 23:19:59 -04:00

wrap_extract_variable.cpp

Correctly build argv with nullptr at the end

2023-11-08 09:18:58 -07:00

wrap_fixexternal.cpp

Bug fix and unit tests for fix external-related commands

2022-12-01 23:49:17 -06:00

wrap_gather_scatter.cpp

add tests for gathering angles, dihedrals, impropers from fortran

2023-02-02 20:58:47 -05:00

wrap_get_thermo.cpp

add fortran unit tests for lammps_last_thermo

2023-06-10 21:36:56 -04:00

wrap_neighlist.cpp

Implemented lmp_gather_bonds, lmp_find_*_neighlist, lmp_neighlist_num_elements, and their unit tests and documentation

2022-10-24 01:00:48 -05:00

wrap_properties.cpp

Merge branch 'develop' into always-exceptions

2023-04-25 09:08:21 -04:00