v3.0.0-beta3

This is a public beta release of i-PI 3.0.

The main highlights are:

• a deep re-design of the depend mechanism and of the socket communication, reducing the overhead of i-PI for several common workflows by a factor of 2 or more
• simplified adding python-side PES to the i-PI driver
• several new simulation features, as documented in the accompanying paper
• improved documentation and examples, to make features easier to find and to use
• a million papercut bugfixes

What's Changed

• Faster ipi fix by @litman90 in #294
• Updated README to reflect that the pypi package has been renamed by @ceriottm in #293
• Fix for 2-temperature thermostat needed by @mahrossi in #287
• Automatic import of PES drivers by @ceriottm in #282
• Add ams example by @mhellstr in #297
• Demo for 2D-IR-Raman spectrum calculation using equilibrium-nonequilibrium RPMD by @tbegusic in #279
• Fix bug and update sGDML force field function by @sauceda in #197
• lint fix consequence of stalled PR 197 by @litman90 in #298
• Better documentation of the handling of the lattice parameters by @ceriottm in #301
• Added regtests for open-path simulations by @ceriottm in #303
• Bosonic PIMD in quadratic time by @yotamfe in #258
• Examples cleanup part 4 by @ceriottm in #283
• Constrained centroid MD by @ceriottm in #304
• Update to latest black formatting by @ceriottm in #306
• Updating bug in comment line of phonons.py by @mahrossi in #307
• Metatensor driver by @ceriottm in #305
• Cleaning up docs by @ceriottm in #302
• Fixed PET and rascal drivers by @ceriottm in #310
• Add (and update) lost input.xml from an old example by @ceriottm in #312
• Full depend object implementation of ExchangePotential by @ceriottm in #311
• Allow passing committee data in the extras as a JSON string by @ceriottm in #314
• Instanton3 (Position dependent RPI) by @litman90 in #272
• Weighted baseline example with JSON committee by @ceriottm in #318
• Adding utilities to parse i-PI output files into more standard python / ase objects by @ceriottm in #313
• Another round of performance improvements based on profiling by @ceriottm in #317
• Update version numbers (oops) by @ceriottm in #327
• Doc, list of features: update reference to bosonic pimd by @yotamfe in #329
• Fix nasty queueing bug by @ceriottm in #328
• Add elphmod example by @janberges in #323
• Better PLUMED interface by @ceriottm in #330
• Fixed some sneaky bugs in the new PRNG module by @ceriottm in #333
• time-dependent NVE integrator by @EliaStocco in #309
• Adding python driver capable of running example of phonon steering by @mahrossi in #300
• Update PET driver to work with current code by @sirmarcel in #334
• Fix several minor bugs for the instanton calculations by @litman90 in #324
• Added an option to override the default prefix for Unix sockets by @ceriottm in #322
• Update the example model for metatensor by @Luthaf in #315
• Ensure that sockets_prefix is passed to run_driver by @sirmarcel in #338
• Added links and contact email in demos/2D-IR-Raman. by @tbegusic in #339
• Add rudimentary parsing of literals to PET driver by @sirmarcel in #341
• apply string replace from longest to shortest label by @svandenhaute in #344
• Enh/picg by @venkatkapil24 in #346
• Gh page update by @litman90 in #349
• trajectory class cleanup by @venkatkapil24 in #335
• Gh page update2 by @litman90 in #351
• add LICENSE.md file before v3.0 release by @litman90 in #347
• A demo of committee models and uncertainty propagation by @ceriottm in #319
• Fix aspects of interface between i-Pi and PLUMED that are not working by @gtribello in #340
• Master is main by @ceriottm in #352
• Fixed buggy env.sh by @ceriottm in #353
• Te PIGS demo by @venkatkapil24 in #354
• ffsocket pbc option is now false as default! by @mahrossi in #355
• Carry on and display more meaningful errors for py driver by @ceriottm in #356
• Fix replay with ASE inputs by @ceriottm in #357

New Contributors

• @mhellstr made their first contribution in #297
• @tbegusic made their first contribution in #279
• @janberges made their first contribution in #323
• @EliaStocco made their first contribution in #309
• @svandenhaute made their first contribution in #344
• @gtribello made their first contribution in #340

Full Changelog: v2.6.1...v3.0.0-beta3