-

7c732261997c4556975bf921b8c2c9ae

+

687a0fae6df847738c081df7621c017c

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

-

ae8adeb45a6e449b9d79940c360ac268

-

4bc84ee6d6f84ab98fd341cf1571e506

+

c9caab15dd344182ae053ec16807b886

+

c40300fcfe7140a1a28c2e39ebb2633b

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

[ ]:
@@ -190,7 +190,7 @@ 

Motivation

+

40aa2c1902e24f6e8da79d8376eae8ff

Image credit: Gábor Csányi

@@ -408,7 +408,7 @@

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

  • anaconda distribution and package management system

  • -

    8496fdbbaa864cf2ad8adf7afc5873ab

    +

    9fec696dca9b4ae590a674cca5daf04f

    http://www.scipy.org

    @@ -418,7 +418,7 @@

    Atomic Simulation Environment (ASE)

    +

    1e6102f014f04b65bf8cb309cdb7a0d2

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

    diff --git a/Tutorials/adaptive-qmmm-references.html b/Tutorials/adaptive-qmmm-references.html index 849b7eb80..d4ab31780 100644 --- a/Tutorials/adaptive-qmmm-references.html +++ b/Tutorials/adaptive-qmmm-references.html @@ -4,7 +4,7 @@ - References — quippy f7f1657 documentation + References — quippy 4ee283f documentation @@ -41,7 +41,7 @@
    - f7f1657 + 4ee283f
    diff --git a/Tutorials/adaptive-qmmm-solutions.html b/Tutorials/adaptive-qmmm-solutions.html index c21ccc47b..90cacedb3 100644 --- a/Tutorials/adaptive-qmmm-solutions.html +++ b/Tutorials/adaptive-qmmm-solutions.html @@ -4,7 +4,7 @@ - Solutions — quippy f7f1657 documentation + Solutions — quippy 4ee283f documentation @@ -41,7 +41,7 @@
    - f7f1657 + 4ee283f
    diff --git a/Tutorials/adaptive-qmmm-step0.html b/Tutorials/adaptive-qmmm-step0.html index f58ca0017..faa6a325b 100644 --- a/Tutorials/adaptive-qmmm-step0.html +++ b/Tutorials/adaptive-qmmm-step0.html @@ -4,7 +4,7 @@ - Introduction — quippy f7f1657 documentation + Introduction — quippy 4ee283f documentation @@ -41,7 +41,7 @@
    - f7f1657 + 4ee283f
    diff --git a/Tutorials/adaptive-qmmm-step1.html b/Tutorials/adaptive-qmmm-step1.html index 66f6c14d8..6a37fc3b4 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 f7f1657 documentation + Step 1: Setup of the Silicon model system — quippy 4ee283f documentation @@ -43,7 +43,7 @@
    - f7f1657 + 4ee283f
    diff --git a/Tutorials/adaptive-qmmm-step2.html b/Tutorials/adaptive-qmmm-step2.html index 74e036c0e..576444b6b 100644 --- a/Tutorials/adaptive-qmmm-step2.html +++ b/Tutorials/adaptive-qmmm-step2.html @@ -4,7 +4,7 @@ - Step 2: Classical MD simulation of fracture in Si — quippy f7f1657 documentation + Step 2: Classical MD simulation of fracture in Si — quippy 4ee283f documentation @@ -43,7 +43,7 @@
    - f7f1657 + 4ee283f
    diff --git a/Tutorials/adaptive-qmmm-step3.html b/Tutorials/adaptive-qmmm-step3.html index 35428ff5f..98130fe15 100644 --- a/Tutorials/adaptive-qmmm-step3.html +++ b/Tutorials/adaptive-qmmm-step3.html @@ -4,7 +4,7 @@ - Step 3: LOTF hybrid MD simulation of fracture in Si — quippy f7f1657 documentation + Step 3: LOTF hybrid MD simulation of fracture in Si — quippy 4ee283f documentation @@ -43,7 +43,7 @@
    - f7f1657 + 4ee283f
    diff --git a/Tutorials/adaptive-qmmm-theory.html b/Tutorials/adaptive-qmmm-theory.html index af343c7dc..5ebefc9be 100644 --- a/Tutorials/adaptive-qmmm-theory.html +++ b/Tutorials/adaptive-qmmm-theory.html @@ -4,7 +4,7 @@ - Theoretical background — quippy f7f1657 documentation + Theoretical background — quippy 4ee283f documentation @@ -43,7 +43,7 @@
    - f7f1657 + 4ee283f
    diff --git a/Tutorials/adaptive-qmmm.html b/Tutorials/adaptive-qmmm.html index 83de6063e..57c6e4862 100644 --- a/Tutorials/adaptive-qmmm.html +++ b/Tutorials/adaptive-qmmm.html @@ -4,7 +4,7 @@ - Adaptive QM/MM MD of Fracture in Silicon — quippy f7f1657 documentation + Adaptive QM/MM MD of Fracture in Silicon — quippy 4ee283f documentation @@ -41,7 +41,7 @@
    - f7f1657 + 4ee283f
    diff --git a/Tutorials/adglass.html b/Tutorials/adglass.html index a3694f23c..7ba920504 100644 --- a/Tutorials/adglass.html +++ b/Tutorials/adglass.html @@ -4,7 +4,7 @@ - Molecular Dynamics Simulation of Fracture in Quartz — quippy f7f1657 documentation + Molecular Dynamics Simulation of Fracture in Quartz — quippy 4ee283f documentation @@ -43,7 +43,7 @@
    - f7f1657 + 4ee283f
    diff --git a/Tutorials/committee_modelling.html b/Tutorials/committee_modelling.html index 02229fe23..3a4d58506 100644 --- a/Tutorials/committee_modelling.html +++ b/Tutorials/committee_modelling.html @@ -4,7 +4,7 @@ - Committee Modelling using GAP potentials — quippy f7f1657 documentation + Committee Modelling using GAP potentials — quippy 4ee283f documentation @@ -43,7 +43,7 @@
    - f7f1657 + 4ee283f
    diff --git a/Tutorials/index.html b/Tutorials/index.html index 946e0d6a5..3ac333c95 100644 --- a/Tutorials/index.html +++ b/Tutorials/index.html @@ -4,7 +4,7 @@ - Tutorials — quippy f7f1657 documentation + Tutorials — quippy 4ee283f documentation @@ -41,7 +41,7 @@
    - f7f1657 + 4ee283f
    diff --git a/Tutorials/overview.html b/Tutorials/overview.html index 555c044db..8ecee73c0 100644 --- a/Tutorials/overview.html +++ b/Tutorials/overview.html @@ -4,7 +4,7 @@ - QUIP Overview Tutorials — quippy f7f1657 documentation + QUIP Overview Tutorials — quippy 4ee283f documentation @@ -41,7 +41,7 @@
    - f7f1657 + 4ee283f
    diff --git a/Tutorials/quippy-ase-interoperability.html b/Tutorials/quippy-ase-interoperability.html index dac569bb9..d33dca67b 100644 --- a/Tutorials/quippy-ase-interoperability.html +++ b/Tutorials/quippy-ase-interoperability.html @@ -4,7 +4,7 @@ - Interoperability with Atomic Simulation Environment — quippy f7f1657 documentation + Interoperability with Atomic Simulation Environment — quippy 4ee283f documentation @@ -41,7 +41,7 @@
    - f7f1657 + 4ee283f
    diff --git a/_static/documentation_options.js b/_static/documentation_options.js index 172024265..a39574d4d 100644 --- a/_static/documentation_options.js +++ b/_static/documentation_options.js @@ -1,6 +1,6 @@ var DOCUMENTATION_OPTIONS = { URL_ROOT: document.getElementById("documentation_options").getAttribute('data-url_root'), - VERSION: 'f7f1657', + VERSION: '4ee283f', LANGUAGE: 'en', COLLAPSE_INDEX: false, BUILDER: 'html', diff --git a/convert.html b/convert.html index a5b54827e..83cc3b672 100644 --- a/convert.html +++ b/convert.html @@ -4,7 +4,7 @@ - Conversion between quippy and ASE — quippy f7f1657 documentation + Conversion between quippy and ASE — quippy 4ee283f documentation @@ -41,7 +41,7 @@
    - f7f1657 + 4ee283f
    diff --git a/descriptors.html b/descriptors.html index a091e27da..802538b56 100644 --- a/descriptors.html +++ b/descriptors.html @@ -4,7 +4,7 @@ - Descriptors for atomic environments — quippy f7f1657 documentation + Descriptors for atomic environments — quippy 4ee283f documentation @@ -41,7 +41,7 @@
    - f7f1657 + 4ee283f
    diff --git a/dictionary.html b/dictionary.html index 85a486e5a..592a5550d 100644 --- a/dictionary.html +++ b/dictionary.html @@ -4,7 +4,7 @@ - Fortran Dictionary objects for storing key/value pairs — quippy f7f1657 documentation + Fortran Dictionary objects for storing key/value pairs — quippy 4ee283f documentation @@ -40,7 +40,7 @@
    - f7f1657 + 4ee283f
    diff --git a/dynamicalsystem.html b/dynamicalsystem.html index 90494acf5..67a885c2c 100644 --- a/dynamicalsystem.html +++ b/dynamicalsystem.html @@ -4,7 +4,7 @@ - Molecular Dynamics — quippy f7f1657 documentation + Molecular Dynamics — quippy 4ee283f documentation @@ -41,7 +41,7 @@
    - f7f1657 + 4ee283f
    diff --git a/genindex.html b/genindex.html index ad1d38065..f8f7d7a22 100644 --- a/genindex.html +++ b/genindex.html @@ -3,7 +3,7 @@ - Index — quippy f7f1657 documentation + Index — quippy 4ee283f documentation @@ -38,7 +38,7 @@
    - f7f1657 + 4ee283f
    diff --git a/index.html b/index.html index 5cb2a7ce7..d1c4a344c 100644 --- a/index.html +++ b/index.html @@ -4,7 +4,7 @@ - QUIP and quippy documentation — quippy f7f1657 documentation + QUIP and quippy documentation — quippy 4ee283f documentation @@ -40,7 +40,7 @@
    - f7f1657 + 4ee283f
    diff --git a/install.html b/install.html index 84c2d27fe..413986c28 100644 --- a/install.html +++ b/install.html @@ -4,7 +4,7 @@ - Installation of QUIP and quippy — quippy f7f1657 documentation + Installation of QUIP and quippy — quippy 4ee283f documentation @@ -41,7 +41,7 @@
    - f7f1657 + 4ee283f
    diff --git a/objects.inv b/objects.inv index 75f99240e..257307cd1 100644 Binary files a/objects.inv and b/objects.inv differ diff --git a/potential.html b/potential.html index 4b57b2dad..cc611ec60 100644 --- a/potential.html +++ b/potential.html @@ -4,7 +4,7 @@ - Potential objects — quippy f7f1657 documentation + Potential objects — quippy 4ee283f documentation @@ -41,7 +41,7 @@
    - f7f1657 + 4ee283f
    diff --git a/py-modindex.html b/py-modindex.html index fcf73492b..9a62bf750 100644 --- a/py-modindex.html +++ b/py-modindex.html @@ -3,7 +3,7 @@ - Python Module Index — quippy f7f1657 documentation + Python Module Index — quippy 4ee283f documentation @@ -45,7 +45,7 @@
    - f7f1657 + 4ee283f
    diff --git a/quippy.html b/quippy.html index 5b0131cfd..f8ed52509 100644 --- a/quippy.html +++ b/quippy.html @@ -4,7 +4,7 @@ - Quippy library reference — quippy f7f1657 documentation + Quippy library reference — quippy 4ee283f documentation @@ -41,7 +41,7 @@
    - f7f1657 + 4ee283f
    diff --git a/search.html b/search.html index 944159743..1d80b7d29 100644 --- a/search.html +++ b/search.html @@ -3,7 +3,7 @@ - Search — quippy f7f1657 documentation + Search — quippy 4ee283f documentation @@ -41,7 +41,7 @@
    - f7f1657 + 4ee283f
    diff --git a/system.html b/system.html index 706a3b7b2..22c885994 100644 --- a/system.html +++ b/system.html @@ -4,7 +4,7 @@ - Low-level system routines — quippy f7f1657 documentation + Low-level system routines — quippy 4ee283f documentation @@ -41,7 +41,7 @@
    - f7f1657 + 4ee283f