From 57026d7b1190474fca9bc3d5112c6ab5e5c04709 Mon Sep 17 00:00:00 2001 From: Tammo van der Heide Date: Fri, 28 Oct 2022 18:59:07 +0200 Subject: [PATCH] Minor indentation adjustment to fix listing in i-PI section --- docs/interfaces/ipi/ipi.rst | 26 +++++++++++++------------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/docs/interfaces/ipi/ipi.rst b/docs/interfaces/ipi/ipi.rst index 1487c812..ff8c87fa 100644 --- a/docs/interfaces/ipi/ipi.rst +++ b/docs/interfaces/ipi/ipi.rst @@ -13,19 +13,19 @@ Originally designed for path-integral molecular dynamics, i-PI [iPI2]_ is a python based program which can communicate with various electronic structure and interatomic potential codes, using them to calculate forces and energies under its control. It now includes a -range of advanced dynamics and structural drivers. These include :: - - * Closed and open path integration to calculate quantum nuclear - positions and dynamics - * Molecular dynamics in various ensembles (NVE, NVT, ...) - * Thermodynamic integration, replica exchange and umbrella sampling - to efficiently calculate free energies and sample free energy - landscapes - * Hessian evaluation for vibrational modes, free energy or instanton - dynamics - * Geometry optimisation and transition state search methods (nudged - elastic band, NEB, is temporarily disabled in i-PI 2.0, see - :ref:`sec-interfaces-ase-neb` for an alternative) +range of advanced dynamics and structural drivers. These include: + +* Closed and open path integration to calculate quantum nuclear + positions and dynamics +* Molecular dynamics in various ensembles (NVE, NVT, ...) +* Thermodynamic integration, replica exchange and umbrella sampling + to efficiently calculate free energies and sample free energy + landscapes +* Hessian evaluation for vibrational modes, free energy or instanton + dynamics +* Geometry optimisation and transition state search methods (nudged + elastic band, NEB, is temporarily disabled in i-PI 2.0, see + :ref:`sec-interfaces-ase-neb` for an alternative) See the full `list of i-PI features `_ for more details.