Code

i-PI integration#307

Code

Merged

max-veit merged 28 commits intomasterlab-cosmo/librascal:masterfrom feat/ipilab-cosmo/librascal:feat/ipiCopy head branch name to clipboardApr 12, 2021

+17,917-67

Commits

Commits on Mar 26, 2021

• Added a stub of an i-PI interface

  

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• Update initialization and storing of I-PI interface class

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• Partial implementation of i-PI compute function

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• Add virial output in the format i-PI expects

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• IT'S ALIIIIIIVE

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• Flip virial sign convention to match i-PI's

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• Add driver script

  

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• Rename i-PI driver so it's clear what it drives

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• Add i-Pi example

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• Make i-PI calculator into a generic ML-MD interface

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• Remove old, unused i-PI driver scripts

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• Make dependency on tqdm optional

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• Reorganize docs and make a place to discuss i-PI interface

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• Expand doc on MD interfaces

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• Add simple GAP model (and source data and params) for tests

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• Make generic MD read only the first structure of a given template file

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• Add annotations (with basic units) to gap model output file

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• Add tests for GenericMDCalculator

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• Document extra utilities in krr.py

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• Add Zundel i-PI example to online docs

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• Update version requirements for compiling docs

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Commits on Mar 29, 2021

• Rename models/IP*.py to shorter, more Pythonic module names

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• Overhaul initialization of generic MD calculator

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• Remove unneeded serialization of generic MD driver

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• Update KRR utils doc

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• Add tests for new GenericMD initialization

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Commits on Apr 12, 2021

• Update example notebook, remove tqdm dependency from bindings

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• Force docutils version to avoid bug in 0.17

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