Add instructions for i-PI#660
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amcadmus merged 2 commits intodeepmodeling:develfrom May 26, 2021
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njzjz
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May 23, 2021
amcadmus
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doc/getting-started.md
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| The i-PI works in a client-server model. The i-PI provides the server for integrating the replica positions of atoms, while the DeePMD-kit provides a client named `dp_ipi` that computes the interactions (including energy, force and virial). The server and client communicates via the Unix domain socket or the Internet socket. The client can be started by | ||
| The i-PI works in a client-server model. The i-PI provides the server for integrating the replica positions of atoms, while the DeePMD-kit provides a client named `dp_ipi` that computes the interactions (including energy, force and virial). The server and client communicates via the Unix domain socket or the Internet socket. Installation instructions of i-PI can be found [here](install.md#install-i-pi). The client can be started by | ||
| ```bash | ||
| $ i-pi input.xml |
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Shouldn't ipi be put background?
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I'm not sure. I need to confirm it. Sorry.
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Yes, ipi should be put background. Sorry about this. I promise to be more careful next time.
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Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
jameswind
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add Important hint for getting-started.md Update argcheck.py add Important hint for variables Update getting-started.md check validity of data systems. print help message add Important hint at getting-start.md (deepmodeling#622) * add Important hint for getting-started.md * add hint for some parameters * add Important hint for variables * Update argcheck.py * Update getting-started.md add doc of type embedding (deepmodeling#625) Optimized mkindex function in doc/conf.py and added two files in troubleshooting. (deepmodeling#619) support MPI and other atom_styles for LAMMPS atomic keyword (deepmodeling#628) * support MPI and other atom_styles for LAMMPS atomic keyword fix problems left in #44 * move out_each codes together * indent the code fix spell mistake (deepmodeling#638) Atention -> Attention Readme and Examples for Tensor mode (deepmodeling#632) * Complete modification of tensor training, support combination of system with global/local label, and support polar label normalization to speed up training. Examples and documentation not added yet * modify dipole json to pass ut test * change json file (second time) to pass ut test * modify test_data_modifier_shuffle.py file to fit new args rule * modify data_modifier_shuffle: from dipole.npy to atomic_dipole.npy * modify the name of pref_weight to pref and pref_atomic_weight to pref_atomic, plus some implementation mentioned by Han Wang in May 7th's email * fix a bug occuring in ut test * fix args of polar_se_a.json, to pass ut test * change args: from loss_type to type, so that the args will be the same as ener mode, and will not cause conflict * add examples and readme for tensor fitting mode in May 14 * change readmd content of tensor fit * change the file name of readme file of tensor fitting * Update train-fitting-tensor.md * Update train-fitting-tensor.md * Update train-fitting-tensor.md * change the explanation of why some of lcurve.out is 0 * Update train-fitting-tensor.md * Update train-fitting-tensor.md append to out_file when LAMMPS restarts (deepmodeling#640) This ensures the out file will not be override when LAMMPS restarts. This commit may be conflicted with deepmodeling#392. Commit @5597ea2b49f96e99a52a9779b04b6c12e5a79a04 should be dropped. add an example of C++ inference to doc (deepmodeling#652) * add an example of C++ inference to doc * fix broken link Add instructions for i-PI (deepmodeling#660) * Add instructions for i-PI * Update doc/getting-started.md Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Co-authored-by: tuoping <abby@DESKTOP-LV5KL0D.localdomain> Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Added doc for netsize setting, num_nodes specification, and sel setting in doc/troubleshooting/ (deepmodeling#657) fix issue 668 (deepmodeling#680) * fix bug of issue 668
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* Add instructions for i-PI * Update doc/getting-started.md Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Co-authored-by: tuoping <abby@DESKTOP-LV5KL0D.localdomain> Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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