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8ee17edcab
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Implemented more unit tests; stuck on atomfile
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2022-09-29 23:39:39 -05:00 |
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a7071fea78
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Wrote docs for extract_fix,extract_variable; fixed python so it knows about string variables; doc typo fixes; part of extract_variable unit test
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2022-09-29 19:28:15 -05:00 |
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c068c226cc
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consolidate fortran test keeper modules into a single module
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2022-09-29 09:47:40 -04:00 |
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1d4297e2dd
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Implemented extract_fix, extract_variable, flush_buffers; unit test for extract_fix
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2022-09-28 22:09:26 -05:00 |
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6109090d40
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Merge branch 'lammps:develop' into fortran-further-tinkering
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2022-09-27 20:02:06 -05:00 |
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7fe9d087db
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move reusable fortran modules to keep data to a separate file
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2022-09-27 14:01:01 -04:00 |
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256f385be4
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avoid race condition
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2022-09-27 13:20:39 -04:00 |
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2072e08624
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added get_last_error_message; still working on its unit test
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2022-09-26 21:56:03 -05:00 |
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be98b5a168
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Merge pull request #3458 from Boogie3D/mliappy_unified
MLIAP Unified Interface
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2022-09-26 20:33:17 -04:00 |
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1072a5bda2
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Added unit test for has_error
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2022-09-26 09:21:41 -05:00 |
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28d84b4fcb
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Missed wrap_extract_compute.cpp in prior commit
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2022-09-26 08:57:32 -05:00 |
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bada1fb348
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Finished extract_compute and its unit tests and documentation
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2022-09-25 23:54:18 -05:00 |
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7b7237bdaf
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try to suppress creating __pycache__ folders in the python source dirs
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2022-09-24 22:27:22 -04:00 |
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19a0747aeb
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add unit test for MLIAP unified
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2022-09-24 22:15:29 -04:00 |
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26e269aacd
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continued ork on extract_compute unit tests
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2022-09-24 12:04:27 -05:00 |
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69627eee8d
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Merged with fortran-tinkering
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2022-09-23 22:11:24 -05:00 |
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a94cfe175b
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add c/python unit tests for lammps_error()
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2022-09-23 18:59:29 -04:00 |
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cc0fc01d1c
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Implemented extract_compute and started writing unit test for it
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2022-09-23 16:23:51 -05:00 |
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0f2a7d3f33
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Merge branch 'develop' into fortran-tinkering
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2022-09-23 12:41:39 -04:00 |
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5f5397f61b
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Added unit tests for x and v
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2022-09-22 22:23:31 -05:00 |
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ae4404201f
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Forgot to add the unit test files to the commit....
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2022-09-22 19:55:10 -05:00 |
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aff5200ded
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Implemented extract_atom, updated docs, added some unit tests
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2022-09-22 19:16:15 -05:00 |
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72fab8d5f5
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must depend on libflammps so that there is no race condition
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2022-09-18 16:35:28 -04:00 |
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72573987fa
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I wrote unit tests for all the Fortran interface commands in this pull request
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2022-09-14 21:07:32 -05:00 |
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56304fe939
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move check for Fortran Compiler validity
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2022-09-13 11:24:20 -04:00 |
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e2df4ed2a7
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Merge branch 'develop' into distributed-grids
# Conflicts:
# doc/src/Developer_utils.rst
# doc/src/dump.rst
# doc/src/fix_ave_chunk.rst
# src/utils.h
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2022-09-12 18:31:29 -04:00 |
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7a97b25c8d
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must link with -lgfortran when using flang
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2022-09-12 17:02:06 -04:00 |
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ed0af32fce
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properly initialize Atom class member and avoid side effects during write data
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2022-09-11 22:11:22 -04:00 |
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34714dba29
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improve error messages
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2022-09-11 22:10:50 -04:00 |
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e45fa36717
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improve error messages
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2022-09-10 19:47:28 -04:00 |
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44e983f641
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more dump tests
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2022-09-10 04:54:48 -04:00 |
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ab899861d5
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apply clang-format
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2022-09-10 03:21:28 -04:00 |
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342892e85c
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add missing dependency
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2022-09-10 02:19:34 -04:00 |
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b4410fa72a
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Merge branch 'develop' into type-labels
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2022-09-09 16:31:38 -04:00 |
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d4bddd4295
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Merge pull request #3440 from lammps/dump-step-post-minimize
Enforce dump snapshots on multiples of N steps in a run after minimize
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2022-09-09 16:30:35 -04:00 |
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935eea8219
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test a variety of dump output frequency and starting timesteps and run lengths
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2022-09-09 15:57:34 -04:00 |
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7f93ca2d07
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one more tweak
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2022-09-09 00:52:52 -04:00 |
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46efe447fa
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tweak settings
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2022-09-08 23:55:56 -04:00 |
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45c2419c84
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fix bug exposed by extending the regex buffer
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2022-09-08 23:25:02 -04:00 |
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1fe8354c20
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must not use fdotr to compute stress tensor for dielectric pair styles due to using a full neighbor list
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2022-09-08 21:46:13 -04:00 |
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d434031200
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Merge branch 'develop' into dielectric-force-tests
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2022-09-08 16:21:27 -04:00 |
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f3acba28c7
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make unit test Windows compatible.
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2022-09-06 23:32:38 -04:00 |
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3a0b49b5bf
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Merge branch 'develop' into type-labels
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2022-09-06 19:16:07 -04:00 |
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9b76294d51
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add tests for new variable function
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2022-09-06 18:56:09 -04:00 |
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3b6a06fcf5
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small behavior tweaks for inputs without labelmap, add warnings about type offsets
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2022-09-06 18:18:44 -04:00 |
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1a5a509c1d
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add typelabel support for Shake Bond Types section in molecule files
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2022-09-05 10:28:00 -04:00 |
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4f3f2412fb
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replace Input::readtype() with utils::expand_type()
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2022-09-05 06:16:18 -04:00 |
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75e897b2fe
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new utility function "utils::expand_type" to convert type labels to numeric strings
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2022-09-05 05:45:31 -04:00 |
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53d82056ce
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add molecule file tests with type labels
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2022-09-04 21:09:43 -04:00 |
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f956530f0d
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add labelmap tests for bonds/angles/dihedrals/impropers
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2022-09-04 17:51:06 -04:00 |
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