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Quantum Mechanics and Interatomic Potentials – the QUIP code

James Kermode

Warwick Centre for Predictive Modelling / School of Engineering University of Warwick

CCP5++ Software Seminar - 17th June 2021

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These slides will subsequently be made available at https://libatoms.github.io/QUIP/Tutorials

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Motivation

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Image credit: Gábor Csányi

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Using QUIP with Python and the Atomic Simulation Environmentjupyter/IPython notebooks encourage reproducible research

  • anaconda distribution and package management system

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    http://www.scipy.org

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    Atomic Simulation Environment (ASE)

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    https://wiki.fysik.dtu.dk/ase/

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    diff --git a/Tutorials/adaptive-qmmm-solutions.html b/Tutorials/adaptive-qmmm-solutions.html index f9a8eb400..7302853e6 100644 --- a/Tutorials/adaptive-qmmm-solutions.html +++ b/Tutorials/adaptive-qmmm-solutions.html @@ -4,7 +4,7 @@ - Solutions — quippy ee3f4a8 documentation + Solutions — quippy f42b65d documentation @@ -41,7 +41,7 @@
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    diff --git a/Tutorials/adaptive-qmmm-step0.html b/Tutorials/adaptive-qmmm-step0.html index 49620fbc4..a6e6c86ba 100644 --- a/Tutorials/adaptive-qmmm-step0.html +++ b/Tutorials/adaptive-qmmm-step0.html @@ -4,7 +4,7 @@ - Introduction — quippy ee3f4a8 documentation + Introduction — quippy f42b65d documentation @@ -41,7 +41,7 @@
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    diff --git a/Tutorials/adaptive-qmmm-step1.html b/Tutorials/adaptive-qmmm-step1.html index a75727708..e0459b3d3 100644 --- a/Tutorials/adaptive-qmmm-step1.html +++ b/Tutorials/adaptive-qmmm-step1.html @@ -4,7 +4,7 @@ - Step 1: Setup of the Silicon model system — quippy ee3f4a8 documentation + Step 1: Setup of the Silicon model system — quippy f42b65d documentation @@ -43,7 +43,7 @@
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    diff --git a/Tutorials/adaptive-qmmm.html b/Tutorials/adaptive-qmmm.html index 33fc30ea8..321db207a 100644 --- a/Tutorials/adaptive-qmmm.html +++ b/Tutorials/adaptive-qmmm.html @@ -4,7 +4,7 @@ - Adaptive QM/MM MD of Fracture in Silicon — quippy ee3f4a8 documentation + Adaptive QM/MM MD of Fracture in Silicon — quippy f42b65d documentation @@ -41,7 +41,7 @@
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    diff --git a/Tutorials/committee_modelling.html b/Tutorials/committee_modelling.html index a3b59012b..94a9d9ed8 100644 --- a/Tutorials/committee_modelling.html +++ b/Tutorials/committee_modelling.html @@ -4,7 +4,7 @@ - Committee Modelling using GAP potentials — quippy ee3f4a8 documentation + Committee Modelling using GAP potentials — quippy f42b65d documentation @@ -43,7 +43,7 @@
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    diff --git a/Tutorials/overview.html b/Tutorials/overview.html index 959e91888..2f348db33 100644 --- a/Tutorials/overview.html +++ b/Tutorials/overview.html @@ -4,7 +4,7 @@ - QUIP Overview Tutorials — quippy ee3f4a8 documentation + QUIP Overview Tutorials — quippy f42b65d documentation @@ -41,7 +41,7 @@
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    diff --git a/Tutorials/quippy-ase-interoperability.html b/Tutorials/quippy-ase-interoperability.html index aed385589..67a56eb3d 100644 --- a/Tutorials/quippy-ase-interoperability.html +++ b/Tutorials/quippy-ase-interoperability.html @@ -4,7 +4,7 @@ - Interoperability with Atomic Simulation Environment — quippy ee3f4a8 documentation + Interoperability with Atomic Simulation Environment — quippy f42b65d documentation @@ -41,7 +41,7 @@
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    diff --git a/index.html b/index.html index d71bc7100..7f4a33f98 100644 --- a/index.html +++ b/index.html @@ -4,7 +4,7 @@ - QUIP and quippy documentation — quippy ee3f4a8 documentation + QUIP and quippy documentation — quippy f42b65d documentation @@ -40,7 +40,7 @@
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