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- 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.
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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
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Note: I've changed actions, so |
doc/install.md
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| | -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). | |
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shouldn't it be -DLAMMPS_SOURCE_ROOT
doc/getting-started.md
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| Firstly, enable DeePMD-kit package in LAMMPS with `plugin` command: | ||
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| ``` | ||
| plugin load path/to/deepmd/lib/libdeepmd_lmp.so | ||
| ``` | ||
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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.
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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
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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?)