René's URL Explorer Experiment


Title: i-PI documentation pages

direct link

Domain: docs.ipi-code.org

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Links:

Skip to contenthttps://docs.ipi-code.org/#furo-main-content
i-PI documentation pageshttps://docs.ipi-code.org/
i-PI documentation pages https://docs.ipi-code.org/
Program Overviewhttps://docs.ipi-code.org/introduction.html
Getting startedhttps://docs.ipi-code.org/getting-started.html
Core featureshttps://docs.ipi-code.org/features.html
Internal units and conventionshttps://docs.ipi-code.org/units.html
Input fileshttps://docs.ipi-code.org/input-files.html
Input file tagshttps://docs.ipi-code.org/input-tags.html
Output fileshttps://docs.ipi-code.org/output-files.html
Output file tagshttps://docs.ipi-code.org/output-tags.html
Tools and python utilitieshttps://docs.ipi-code.org/python.html
Distributed executionhttps://docs.ipi-code.org/distributed.html
A simple tutorialhttps://docs.ipi-code.org/tutorials.html
Tutorials, recipes, and on-line resourceshttps://docs.ipi-code.org/onlinereso.html
Frequently asked questionshttps://docs.ipi-code.org/faq.html
Troubleshootinghttps://docs.ipi-code.org/troubleshooting.html
Contributinghttps://docs.ipi-code.org/contributing.html
Bibliographyhttps://docs.ipi-code.org/bibliography.html
Back to top https://docs.ipi-code.org/
https://docs.ipi-code.org/#welcome-to-i-pi-s-documentation
Program Overviewhttps://docs.ipi-code.org/introduction.html
Communication protocolhttps://docs.ipi-code.org/introduction.html#communication-protocol
Force evaluationhttps://docs.ipi-code.org/introduction.html#force-evaluation
Automated evaluation (depend objects)https://docs.ipi-code.org/introduction.html#automated-evaluation-depend-objects
Contributorshttps://docs.ipi-code.org/introduction.html#contributors
Getting startedhttps://docs.ipi-code.org/getting-started.html
Installing i-PIhttps://docs.ipi-code.org/getting-started.html#installing-i-pi
Installing clientshttps://docs.ipi-code.org/getting-started.html#installing-clients
Running i-PIhttps://docs.ipi-code.org/getting-started.html#running-i-pi
Testing the installhttps://docs.ipi-code.org/getting-started.html#testing-the-install
Core featureshttps://docs.ipi-code.org/features.html
Bosonic and Fermionic Path Integral Molecular Dynamicshttps://docs.ipi-code.org/features.html#bosonic-and-fermionic-path-integral-molecular-dynamics
Cavity Molecular Dynamics for Polaritonicshttps://docs.ipi-code.org/features.html#cavity-molecular-dynamics-for-polaritonics
Committee modelshttps://docs.ipi-code.org/features.html#committee-models
Direct Estimators for Isotope Fractionationhttps://docs.ipi-code.org/features.html#direct-estimators-for-isotope-fractionation
Fast-Forward Langevin Thermostathttps://docs.ipi-code.org/features.html#fast-forward-langevin-thermostat
Finite-differences Suzuki-Chin PIMDhttps://docs.ipi-code.org/features.html#finite-differences-suzuki-chin-pimd
Finite-differences Vibrational Analysishttps://docs.ipi-code.org/features.html#finite-differences-vibrational-analysis
Free-energy Perturbation Estimators for Isotope Fractionationhttps://docs.ipi-code.org/features.html#free-energy-perturbation-estimators-for-isotope-fractionation
Generalized Langevin Equation Thermostatshttps://docs.ipi-code.org/features.html#generalized-langevin-equation-thermostats
Geometry Optimizationhttps://docs.ipi-code.org/features.html#geometry-optimization
Langevin Sampling for Noisy or Dissipative Forceshttps://docs.ipi-code.org/features.html#langevin-sampling-for-noisy-or-dissipative-forces
Multiple Time Step integratorshttps://docs.ipi-code.org/features.html#multiple-time-step-integrators
Open Path Integralshttps://docs.ipi-code.org/features.html#open-path-integrals
Path Integral GLEshttps://docs.ipi-code.org/features.html#path-integral-gles
Path Integral Molecular Dynamicshttps://docs.ipi-code.org/features.html#path-integral-molecular-dynamics
Path Integrals Molecular Dynamics at Constant Pressurehttps://docs.ipi-code.org/features.html#path-integrals-molecular-dynamics-at-constant-pressure
Path Integral Langevin Equation Thermostatshttps://docs.ipi-code.org/features.html#path-integral-langevin-equation-thermostats
Perturbed Path Integralshttps://docs.ipi-code.org/features.html#perturbed-path-integrals
Replica Exchange MDhttps://docs.ipi-code.org/features.html#replica-exchange-md
Quantum Alchemical Transformationhttps://docs.ipi-code.org/features.html#quantum-alchemical-transformation
Reweighting-based high-order PIMDhttps://docs.ipi-code.org/features.html#reweighting-based-high-order-pimd
Ring-Polymer Contractionhttps://docs.ipi-code.org/features.html#ring-polymer-contraction
Ring-polymer Instantonshttps://docs.ipi-code.org/features.html#ring-polymer-instantons
Thermodynamic Integrationshttps://docs.ipi-code.org/features.html#thermodynamic-integrations
Thermostatted Ring-polymer Molecular Dynamicshttps://docs.ipi-code.org/features.html#thermostatted-ring-polymer-molecular-dynamics
Internal units and conventionshttps://docs.ipi-code.org/units.html
Everything is a.u.https://docs.ipi-code.org/units.html#everything-is-a-u
Lattice parametershttps://docs.ipi-code.org/units.html#lattice-parameters
The socket flag pbc=True or pbc=Falsehttps://docs.ipi-code.org/units.html#the-socket-flag-pbc-true-or-pbc-false
Input fileshttps://docs.ipi-code.org/input-files.html
Input file format and structurehttps://docs.ipi-code.org/input-files.html#input-file-format-and-structure
Initialization sectionhttps://docs.ipi-code.org/input-files.html#initialization-section
Input file tagshttps://docs.ipi-code.org/input-tags.html
al6xxx_kmchttps://docs.ipi-code.org/input-tags.html#al6xxx-kmc
alchemyhttps://docs.ipi-code.org/input-tags.html#alchemy
atomshttps://docs.ipi-code.org/input-tags.html#atoms
atomswaphttps://docs.ipi-code.org/input-tags.html#atomswap
barostathttps://docs.ipi-code.org/input-tags.html#barostat
beadshttps://docs.ipi-code.org/input-tags.html#beads
bechttps://docs.ipi-code.org/input-tags.html#bec
biashttps://docs.ipi-code.org/input-tags.html#bias
bosonshttps://docs.ipi-code.org/input-tags.html#bosons
cellhttps://docs.ipi-code.org/input-tags.html#cell
checkpointhttps://docs.ipi-code.org/input-tags.html#checkpoint
constrained_dynamicshttps://docs.ipi-code.org/input-tags.html#constrained-dynamics
constrainthttps://docs.ipi-code.org/input-tags.html#constraint
csolverhttps://docs.ipi-code.org/input-tags.html#csolver
dmdhttps://docs.ipi-code.org/input-tags.html#dmd
driven_dynamicshttps://docs.ipi-code.org/input-tags.html#driven-dynamics
dynamicshttps://docs.ipi-code.org/input-tags.html#dynamics
efieldhttps://docs.ipi-code.org/input-tags.html#efield
ensemblehttps://docs.ipi-code.org/input-tags.html#ensemble
ffcavphsockethttps://docs.ipi-code.org/input-tags.html#ffcavphsocket
ffcommitteehttps://docs.ipi-code.org/input-tags.html#ffcommittee
ffdebyehttps://docs.ipi-code.org/input-tags.html#ffdebye
ffdirecthttps://docs.ipi-code.org/input-tags.html#ffdirect
ffdmdhttps://docs.ipi-code.org/input-tags.html#ffdmd
ffljhttps://docs.ipi-code.org/input-tags.html#fflj
ffmpihttps://docs.ipi-code.org/input-tags.html#ffmpi
ffplumedhttps://docs.ipi-code.org/input-tags.html#ffplumed
ffrotationshttps://docs.ipi-code.org/input-tags.html#ffrotations
ffsgdmlhttps://docs.ipi-code.org/input-tags.html#ffsgdml
ffsockethttps://docs.ipi-code.org/input-tags.html#ffsocket
ffyaffhttps://docs.ipi-code.org/input-tags.html#ffyaff
filehttps://docs.ipi-code.org/input-tags.html#file
forcehttps://docs.ipi-code.org/input-tags.html#force
forcefieldhttps://docs.ipi-code.org/input-tags.html#forcefield
forceshttps://docs.ipi-code.org/input-tags.html#forces
frequencieshttps://docs.ipi-code.org/input-tags.html#frequencies
glehttps://docs.ipi-code.org/input-tags.html#gle
h0https://docs.ipi-code.org/input-tags.html#h0
init_cellhttps://docs.ipi-code.org/input-tags.html#init-cell
initializehttps://docs.ipi-code.org/input-tags.html#initialize
instantonhttps://docs.ipi-code.org/input-tags.html#instanton
labelshttps://docs.ipi-code.org/input-tags.html#labels
masseshttps://docs.ipi-code.org/input-tags.html#masses
metadhttps://docs.ipi-code.org/input-tags.html#metad
momentahttps://docs.ipi-code.org/input-tags.html#momenta
motionhttps://docs.ipi-code.org/input-tags.html#motion
neb_optimizerhttps://docs.ipi-code.org/input-tags.html#neb-optimizer
normal_modeshttps://docs.ipi-code.org/input-tags.html#normal-modes
normalmodeshttps://docs.ipi-code.org/input-tags.html#normalmodes
optimizerhttps://docs.ipi-code.org/input-tags.html#optimizer
outputhttps://docs.ipi-code.org/input-tags.html#output
p_ramphttps://docs.ipi-code.org/input-tags.html#p-ramp
planetaryhttps://docs.ipi-code.org/input-tags.html#planetary
positionshttps://docs.ipi-code.org/input-tags.html#positions
prnghttps://docs.ipi-code.org/input-tags.html#prng
propertieshttps://docs.ipi-code.org/input-tags.html#properties
remdhttps://docs.ipi-code.org/input-tags.html#remd
scphttps://docs.ipi-code.org/input-tags.html#scp
simulationhttps://docs.ipi-code.org/input-tags.html#simulation
smotionhttps://docs.ipi-code.org/input-tags.html#smotion
string_optimizerhttps://docs.ipi-code.org/input-tags.html#string-optimizer
systemhttps://docs.ipi-code.org/input-tags.html#system
system_templatehttps://docs.ipi-code.org/input-tags.html#system-template
t_ramphttps://docs.ipi-code.org/input-tags.html#t-ramp
thermostathttps://docs.ipi-code.org/input-tags.html#thermostat
trajectoryhttps://docs.ipi-code.org/input-tags.html#trajectory
velocitieshttps://docs.ipi-code.org/input-tags.html#velocities
vibrationshttps://docs.ipi-code.org/input-tags.html#vibrations
Output fileshttps://docs.ipi-code.org/output-files.html
Propertieshttps://docs.ipi-code.org/output-files.html#properties
Trajectory fileshttps://docs.ipi-code.org/output-files.html#trajectory-files
Checkpoint fileshttps://docs.ipi-code.org/output-files.html#checkpoint-files
Reading output fileshttps://docs.ipi-code.org/output-files.html#reading-output-files
Output file tagshttps://docs.ipi-code.org/output-tags.html
List of available propertieshttps://docs.ipi-code.org/output-tags.html#list-of-available-properties
List of available trajectory fileshttps://docs.ipi-code.org/output-tags.html#list-of-available-trajectory-files
Tools and python utilitieshttps://docs.ipi-code.org/python.html
Post-processing toolshttps://docs.ipi-code.org/python.html#post-processing-tools
Parsinghttps://docs.ipi-code.org/python.html#parsing
Scripting i-PIhttps://docs.ipi-code.org/python.html#scripting-i-pi
Distributed executionhttps://docs.ipi-code.org/distributed.html
Choosing how to talk to the driverhttps://docs.ipi-code.org/distributed.html#choosing-how-to-talk-to-the-driver
Communication protocolhttps://docs.ipi-code.org/distributed.html#communication-protocol
Parallelizationhttps://docs.ipi-code.org/distributed.html#parallelization
Socketshttps://docs.ipi-code.org/distributed.html#sockets
Shared-memory sockets (mode="shm")https://docs.ipi-code.org/distributed.html#shared-memory-sockets-mode-shm
Batching and message consolidationhttps://docs.ipi-code.org/distributed.html#batching-and-message-consolidation
MPI transport (ffmpi)https://docs.ipi-code.org/distributed.html#mpi-transport-ffmpi
In-process evaluation (ffdirect)https://docs.ipi-code.org/distributed.html#in-process-evaluation-ffdirect
Running i-PI over the networkhttps://docs.ipi-code.org/distributed.html#running-i-pi-over-the-network
A simple tutorialhttps://docs.ipi-code.org/tutorials.html
Part 1 - NVT Equilibration runhttps://docs.ipi-code.org/tutorials.html#part-1-nvt-equilibration-run
Part 2 - NPT simulationhttps://docs.ipi-code.org/tutorials.html#part-2-npt-simulation
Part 3 - A fully converged simulationhttps://docs.ipi-code.org/tutorials.html#part-3-a-fully-converged-simulation
Tutorials, recipes, and on-line resourceshttps://docs.ipi-code.org/onlinereso.html
Massive Open Online Course (MOOC)https://docs.ipi-code.org/onlinereso.html#massive-open-online-course-mooc
i-PI resourceshttps://docs.ipi-code.org/onlinereso.html#i-pi-resources
Examples and demoshttps://docs.ipi-code.org/onlinereso.html#examples-and-demos
Tutorialshttps://docs.ipi-code.org/onlinereso.html#tutorials
Atomistic recipeshttps://docs.ipi-code.org/onlinereso.html#atomistic-recipes
Frequently asked questionshttps://docs.ipi-code.org/faq.html
Where to ask for help?https://docs.ipi-code.org/faq.html#where-to-ask-for-help
Which units does i-PI use?https://docs.ipi-code.org/faq.html#which-units-does-i-pi-use
How to build i-PI?https://docs.ipi-code.org/faq.html#how-to-build-i-pi
How to run i-PI with the client code ?https://docs.ipi-code.org/faq.html#how-to-run-i-pi-with-the-client-code-name
How to run i-PI with VASP?https://docs.ipi-code.org/faq.html#how-to-run-i-pi-with-vasp
How to run i-PI on a cluster?https://docs.ipi-code.org/faq.html#how-to-run-i-pi-on-a-cluster
How to setup colored-noise thermostats with meaningful parameters?https://docs.ipi-code.org/faq.html#how-to-setup-colored-noise-thermostats-with-meaningful-parameters
How to perform geometry optimization?https://docs.ipi-code.org/faq.html#how-to-perform-geometry-optimization
Troubleshootinghttps://docs.ipi-code.org/troubleshooting.html
Input errorshttps://docs.ipi-code.org/troubleshooting.html#input-errors
Initialization errorshttps://docs.ipi-code.org/troubleshooting.html#initialization-errors
Output errorshttps://docs.ipi-code.org/troubleshooting.html#output-errors
Socket errorshttps://docs.ipi-code.org/troubleshooting.html#socket-errors
Mathematical errorshttps://docs.ipi-code.org/troubleshooting.html#mathematical-errors
I-PI is slow!https://docs.ipi-code.org/troubleshooting.html#i-pi-is-slow
Contributinghttps://docs.ipi-code.org/contributing.html
Useful resourceshttps://docs.ipi-code.org/contributing.html#useful-resources
What we expect from a contributionhttps://docs.ipi-code.org/contributing.html#what-we-expect-from-a-contribution
Creating a regression testhttps://docs.ipi-code.org/contributing.html#creating-a-regression-test
Adding features involving a client codehttps://docs.ipi-code.org/contributing.html#adding-features-involving-a-client-code
Getting recognition for your contributionhttps://docs.ipi-code.org/contributing.html#getting-recognition-for-your-contribution
Contributing with a bug reporthttps://docs.ipi-code.org/contributing.html#contributing-with-a-bug-report
Questions related to i-PI usagehttps://docs.ipi-code.org/contributing.html#questions-related-to-i-pi-usage
Bibliographyhttps://docs.ipi-code.org/bibliography.html
Next Program Overview https://docs.ipi-code.org/introduction.html
Sphinxhttps://www.sphinx-doc.org/
@pradyunsghttps://pradyunsg.me
Furohttps://github.com/pradyunsg/furo

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