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

add tests for new library APIs

2024-01-24 04:47:59 -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

bugfix for unittest/fortran/wrap_configuration.cpp

2024-07-15 17:47:22 -04:00

wrap_create_atoms.cpp

modernize and reformat with clang-tidy and clang-format

2024-07-04 11:17:54 -04:00

wrap_create.cpp

modernize and reformat with clang-tidy and clang-format

2024-07-04 11:17:54 -04:00

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

modernize and reformat with clang-tidy and clang-format

2024-07-04 11:17:54 -04:00

wrap_extract_global.cpp

apply clang-format

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

wrap_extract_variable.cpp

core files: replace sprintf with snprintf

2024-07-13 15:33:56 -06:00

wrap_fixexternal.cpp

modernize and reformat with clang-tidy and clang-format

2024-07-04 11:17:54 -04:00

wrap_gather_scatter.cpp

modernize and reformat with clang-tidy and clang-format

2024-07-04 11:17:54 -04:00

wrap_get_thermo.cpp

plug memory leaks in testers

2024-08-20 09:19:58 -04:00

wrap_neighlist.cpp

modernize and reformat with clang-tidy and clang-format

2024-07-04 11:17:54 -04:00

wrap_properties.cpp

Merge branch 'develop' into always-exceptions

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