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

Implemented, tested, and documented gather_atoms and variants; added RST docs for lammps_scatter_atoms and lammps_gather_atoms and variants (library.cpp); checked for missing atom map in lammps_gather_atoms_subset; fixed bug in keepstuff.f90; fixed docs for extract_variable

2022-10-02 15:28:10 -05:00

greetings.txt

Implemented more unit tests; stuck on atomfile

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

keepstuff.f90

Implemented, tested, and documented gather_atoms and variants; added RST docs for lammps_scatter_atoms and lammps_gather_atoms and variants (library.cpp); checked for missing atom map in lammps_gather_atoms_subset; fixed bug in keepstuff.f90; fixed docs for extract_variable

2022-10-02 15:28:10 -05:00

mpi_stubs.f90

simplify building serial executables by incorporating the STUBS/mpi.o object in LAMMPS library

2022-01-27 15:59:48 -05:00

test_fortran_box.f90

consolidate fortran test keeper modules into a single module

2022-09-29 09:47:40 -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_create.f90

consolidate fortran test keeper modules into a single module

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

test_fortran_extract_atom.f90

Implemented, tested, and documented gather_atoms and variants; added RST docs for lammps_scatter_atoms and lammps_gather_atoms and variants (library.cpp); checked for missing atom map in lammps_gather_atoms_subset; fixed bug in keepstuff.f90; fixed docs for extract_variable

2022-10-02 15:28:10 -05:00

test_fortran_extract_compute.f90

Implemented, tested, and documented gather_atoms and variants; added RST docs for lammps_scatter_atoms and lammps_gather_atoms and variants (library.cpp); checked for missing atom map in lammps_gather_atoms_subset; fixed bug in keepstuff.f90; fixed docs for extract_variable

2022-10-02 15:28:10 -05:00

test_fortran_extract_fix.f90

Updated unit tests to use keepstuff; whitespace fixes

2022-10-02 21:26:42 -05:00

test_fortran_extract_global.f90

consolidate fortran test keeper modules into a single module

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

test_fortran_extract_variable.f90

Updated unit tests to use keepstuff; whitespace fixes

2022-10-02 21:26:42 -05:00

test_fortran_gather_scatter.f90

Implemented scatter_atoms and scatter_atoms_subset + unit tests + documentation + typos/edits

2022-10-02 20:32:42 -05:00

test_fortran_get_thermo.f90

consolidate fortran test keeper modules into a single module

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

test_fortran_properties.f90

Fixed typo in test_fortran_properties

2022-09-30 21:55:50 -05:00

wrap_box.cpp

I wrote unit tests for all the Fortran interface commands in this pull request

2022-09-14 21:07:32 -05:00

wrap_commands.cpp

catch up on refactoring default destructors that were missed previously

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

wrap_create.cpp

reformat unittest sources with clang-format

2020-11-25 16:51:41 -05:00

wrap_extract_atom.cpp

Added unit tests for x and v

2022-09-22 22:23:31 -05:00

wrap_extract_compute.cpp

Missed wrap_extract_compute.cpp in prior commit

2022-09-26 08:57:32 -05:00

wrap_extract_fix.cpp

Implemented extract_fix, extract_variable, flush_buffers; unit test for extract_fix

2022-09-28 22:09:26 -05:00

wrap_extract_global.cpp

I wrote unit tests for all the Fortran interface commands in this pull request

2022-09-14 21:07:32 -05:00

wrap_extract_variable.cpp

Added set_variable and a test for it

2022-09-30 18:31:18 -05:00

wrap_gather_scatter.cpp

Implemented scatter_atoms and scatter_atoms_subset + unit tests + documentation + typos/edits

2022-10-02 20:32:42 -05:00

wrap_get_thermo.cpp

I wrote unit tests for all the Fortran interface commands in this pull request

2022-09-14 21:07:32 -05:00

wrap_properties.cpp

Merge branch 'lammps:develop' into fortran-further-tinkering

2022-09-30 19:40:32 -05:00