This is the 3.0 stable release of i-PI.
The new reference paper for the code is Litman et al., J. Chem. Phys. 161, 062504 (2024)
The main highlights of this new release 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
- Handles fixcom = false automatically if some atomic position was fixed by @mahrossi in #360
- Fixed typo and mention that colvar fetching requires plumed 2.10 by @ceriottm in #365
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