add LAMMPS plugin #945
add LAMMPS plugin #945
Conversation
- Breaking changes: update fix_dplr to support lammps/lammps#2560. Old version may be not supported. No idea how to support both versions. - Feature: support LAMMPS's new plugin package. See document for details. - update document and examples for LAMMPS plugin. The old installation method will be still supported, although it's removed from documents. - LAMMPS hasn't released a stable version, but I think it will be released in one or two months.
|
I have an idea to let one assign the LAMMPS version when using CMake if using the traditional version. (or automatically detect using new method) Then I can add the compatibility back. |
Codecov Report
@@ Coverage Diff @@
## devel #945 +/- ##
==========================================
- Coverage 83.34% 75.51% -7.84%
==========================================
Files 118 85 -33
Lines 9956 6796 -3160
==========================================
- Hits 8298 5132 -3166
- Misses 1658 1664 +6 Continue to review full report at Codecov.
|
|
Note: I've changed actions, so |
doc/install.md
Outdated
| @@ -204,6 +204,7 @@ One may add the following arguments to `cmake`: | |||
| | -DCUDA_TOOLKIT_ROOT_DIR=<value> | Path | Detected automatically | The path to the CUDA toolkit directory. | | |||
| | -DUSE_ROCM_TOOLKIT=<value> | `TRUE` or `FALSE` | `FALSE` | If `TRUE`, Build GPU support with ROCM toolkit. | | |||
| | -DROCM_ROOT=<value> | Path | Detected automatically | The path to the ROCM toolkit directory. | | |||
| | -LAMMPS_SOURCE_ROOT=<value> | Path | - | The path to the LAMMPS source code (later than 8Apr2021). | | |||
There was a problem hiding this comment.
shouldn't it be -DLAMMPS_SOURCE_ROOT
doc/getting-started.md
Outdated
| Firstly, enable DeePMD-kit package in LAMMPS with `plugin` command: | ||
|
|
||
| ``` | ||
| plugin load path/to/deepmd/lib/libdeepmd_lmp.so | ||
| ``` | ||
|
|
There was a problem hiding this comment.
It seems that the built-in mode is not supported by this PR. Then it is a breaking change, because all lammps input scripts have to be changed.
It is ideal to support both built-in and plugin modes. We still need the built-in mode because it is easy to use, one do not need to load the shared lib in every lammps script.
There was a problem hiding this comment.
Ok. Note that I just removed built-in mode in the document, and I'll revert them.
* add LAMMPS plugin - Breaking changes: update fix_dplr to support lammps/lammps#2560. Old version may be not supported. No idea how to support both versions. - Feature: support LAMMPS's new plugin package. See document for details. - update document and examples for LAMMPS plugin. The old installation method will be still supported, although it's removed from documents. - LAMMPS hasn't released a stable version, but I think it will be released in one or two months. * fix include path * add compatibility * add `make install` to lammps document * update document for built-in mode * revert troublesome * update docs * Update source/install/build_cc.sh
Breaking changes:update fix_dplr to support Standardize fix contributions to energy and virial, remove THERMO_ENERGY mask lammps/lammps#2560.Old version may be not supported. No idea how to support both versions.Both versions will be supported, if one provides eitherLAMMPS_VERSION_NUMBER,LAMMPS_VERSION, orLAMMPS_SOURCE_ROOT. If none is provided, default is 29Oct2020.OLD_LMP_PPPMis replaced byLAMMPS_VERSION_NUMBER. (we can add back support for version<29Oct2020 removed in compatible to lammps stable_29Oct2020 #302?)