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Recent Releases of i-pi

i-pi - v3.1.6

A few new useful features, including the possibility of evaluating multiple replicas at once with a batched evaluator, and of having PES files into a custom location

What's Changed

  • Update elphmod example by @janberges in https://github.com/i-pi/i-pi/pull/461
  • feat/morse by @EliaStocco in https://github.com/i-pi/i-pi/pull/464
  • Psiflow PES by @armaet in https://github.com/i-pi/i-pi/pull/466
  • the trimsim tool now works with ase formatted output files too by @venkatkapil24 in https://github.com/i-pi/i-pi/pull/468
  • Monitor energy conservation in constrained barostats by @ceriottm in https://github.com/i-pi/i-pi/pull/455
  • Batch evaluation of replicas using FFDirect by @ceriottm in https://github.com/i-pi/i-pi/pull/471
  • Revamped PES organization by @EliaStocco in https://github.com/i-pi/i-pi/pull/472

Full Changelog: https://github.com/i-pi/i-pi/compare/v3.1.5.1...v3.1.6

- Python
Published by ceriottm 10 months ago

i-pi - v3.1.5.1

Very minor bugfix release, with a new pes.

What's Changed

  • Fixing examples in client/aims by @mahrossi in https://github.com/i-pi/i-pi/pull/460
  • Feat/spherical lj by @EliaStocco in https://github.com/i-pi/i-pi/pull/459
  • Fix a deprecated numpy dtype that breaks on some versions of numpy by @ceriottm in https://github.com/i-pi/i-pi/pull/462

Full Changelog: https://github.com/i-pi/i-pi/compare/v3.1.5...v3.1.5.1

- Python
Published by ceriottm about 1 year ago

i-pi - v3.1.5

Bugfix release, with a couple of new features, scripting and driver improvements

What's Changed

  • add missing files to lammps example by @litman90 in https://github.com/i-pi/i-pi/pull/450
  • Feat/mace by @EliaStocco in https://github.com/i-pi/i-pi/pull/432
  • Add an interface to metatomic ML models by @Luthaf in https://github.com/i-pi/i-pi/pull/448
  • Fix "specialty" thermostats by @ceriottm in https://github.com/i-pi/i-pi/pull/449
  • Added (and cleaned) debug messages around FF evaluation and depend objects by @ceriottm in https://github.com/i-pi/i-pi/pull/451
  • Fixed volume barostat by @armaet in https://github.com/i-pi/i-pi/pull/441
  • Scripting improvements by @ceriottm in https://github.com/i-pi/i-pi/pull/453
  • FFCommittee of MACE models with FFDirect by @EliaStocco in https://github.com/i-pi/i-pi/pull/456
  • Fixed imports for drivers by @ceriottm in https://github.com/i-pi/i-pi/pull/458

New Contributors

  • @armaet made their first contribution in https://github.com/i-pi/i-pi/pull/441

Full Changelog: https://github.com/i-pi/i-pi/compare/v3.1.4...v3.1.5

- Python
Published by ceriottm about 1 year ago

i-pi - v3.1.4

Bugfix release for metatensor driver, including also an experimental scripting helper that allows defining a custom stepper for a motion class.

What's Changed

  • Fix virial in metatensor driver by @frostedoyster in https://github.com/i-pi/i-pi/pull/445
  • Fix vesin device by @frostedoyster in https://github.com/i-pi/i-pi/pull/444
  • Generic stepper by @ceriottm in https://github.com/i-pi/i-pi/pull/446

Full Changelog: https://github.com/i-pi/i-pi/compare/v3.1.3...v3.1.4

- Python
Published by ceriottm about 1 year ago

i-pi - v3.1.3

What's Changed

  • Bump pytorch-lightning from 2.0.8 to 2.4.0 in /demos/ensemble-deltamu by @dependabot in https://github.com/i-pi/i-pi/pull/433
  • Allow non-conservative forces and stresses in metatensor driver by @frostedoyster in https://github.com/i-pi/i-pi/pull/435
  • Deprecate PET and librascal drivers by @Luthaf in https://github.com/i-pi/i-pi/pull/440
  • Remove the dependency on ase calculator for the metatensor driver by @Luthaf in https://github.com/i-pi/i-pi/pull/438

Full Changelog: https://github.com/i-pi/i-pi/compare/v3.1.2...v3.1.3

- Python
Published by ceriottm about 1 year ago

i-pi - v3.1.2

A quick-fix release for a regression bug

What's Changed

  • Bugfix on return shape of energy by @ceriottm in https://github.com/i-pi/i-pi/pull/431

Full Changelog: https://github.com/i-pi/i-pi/compare/v3.1.1...v3.1.2

- Python
Published by ceriottm over 1 year ago

i-pi - v3.1.1

This is primarily a bugfix release, addressing some recent and some long-standing bugs, as well as improving a few corners of the documentation

What's Changed

  • Adding information to documentation by @mahrossi in https://github.com/i-pi/i-pi/pull/418
  • Added git information to the wheel by @EliaStocco in https://github.com/i-pi/i-pi/pull/408
  • Update black formatting version by @EliaStocco in https://github.com/i-pi/i-pi/pull/428
  • Fixed ASE cell order in the scripting helpers by @ceriottm in https://github.com/i-pi/i-pi/pull/430
  • Bug in FFDirect by @EliaStocco in https://github.com/i-pi/i-pi/pull/429
  • Removing drift from conserved quantity. by @mahrossi in https://github.com/i-pi/i-pi/pull/423
  • Implement a native metatensor driver by @frostedoyster in https://github.com/i-pi/i-pi/pull/424
  • Bugfix/get temp by @venkatkapil24 in https://github.com/i-pi/i-pi/pull/417
  • Fixing bugs for EDA by @EliaStocco in https://github.com/i-pi/i-pi/pull/404

Full Changelog: https://github.com/i-pi/i-pi/compare/v3.1...v3.1.1

- Python
Published by ceriottm over 1 year ago

i-pi - v3.1

This is a point release that introduces several new features and a few breaking changes to the input files. Main highlights are a ffdirect forcefield class that sidesteps the need for an external driver for serial evaluation of Pythonic PES, consolidation of the python PES and a first minimalistic API to call i-PI from a python script.

What's Changed

  • Clean up the kinetic temperature calculator by @ceriottm in https://github.com/i-pi/i-pi/pull/368
  • A utility function to install the driver by @ceriottm in https://github.com/i-pi/i-pi/pull/369
  • Bump actions/download-artifact from 3 to 4.1.7 in /.github/workflows by @dependabot in https://github.com/i-pi/i-pi/pull/370
  • A "t" too much in a lbfgs if clause by @mahrossi in https://github.com/i-pi/i-pi/pull/373
  • Just cleaning up a bit the docstrings and the adaptive FD logic for the heat capacity estimators by @ceriottm in https://github.com/i-pi/i-pi/pull/375
  • update documentation by @V-Alizade in https://github.com/i-pi/i-pi/pull/377
  • Better dev interface to force.copy (now renamed force.clone) by @ceriottm in https://github.com/i-pi/i-pi/pull/380
  • Use "atomic units" for time and pressure in docs by @ceriottm in https://github.com/i-pi/i-pi/pull/381
  • Fixed smotion mode setting for metad by @ceriottm in https://github.com/i-pi/i-pi/pull/378
  • Added a utils library for ACF and wrapped the postprocessing tool around it by @ceriottm in https://github.com/i-pi/i-pi/pull/382
  • bugfix instools by @litman90 in https://github.com/i-pi/i-pi/pull/383
  • add xtb driver to python drivers by @V-Alizade in https://github.com/i-pi/i-pi/pull/376
  • Moved GLE spectrum deconvolution code to tools by @ceriottm in https://github.com/i-pi/i-pi/pull/384
  • Add SO3LR calculator by @sirmarcel in https://github.com/i-pi/i-pi/pull/388
  • Prevent new xtb module from crashing simulations by @frostedoyster in https://github.com/i-pi/i-pi/pull/389
  • Changing the default behaviour of the seed of the random number generator. by @mahrossi in https://github.com/i-pi/i-pi/pull/393
  • Making the dummy driver pass a json-formatted string for extras field by @mahrossi in https://github.com/i-pi/i-pi/pull/395
  • Implement fixatoms_dof tag and variables by @litman90 in https://github.com/i-pi/i-pi/pull/394
  • A "direct" FF using the same PES interfaces as the python driver by @ceriottm in https://github.com/i-pi/i-pi/pull/390
  • Consolidate tutorials in the docs and restyle by @BarakHirshberg in https://github.com/i-pi/i-pi/pull/392
  • Fix multiple random number outputs by @mahrossi in https://github.com/i-pi/i-pi/pull/405
  • Fixing elphmod by @EliaStocco in https://github.com/i-pi/i-pi/pull/403
  • Elphmod by @EliaStocco in https://github.com/i-pi/i-pi/pull/406
  • A rudimentary scripting interface for i-PI by @ceriottm in https://github.com/i-pi/i-pi/pull/397
  • update xtb client by @V-Alizade in https://github.com/i-pi/i-pi/pull/407
  • Fix traj parsing by @ceriottm in https://github.com/i-pi/i-pi/pull/409
  • Functionalities to incorporate rotational averaging in i-PI by @ceriottm in https://github.com/i-pi/i-pi/pull/372
  • Improve the PLUMED interface by @ceriottm in https://github.com/i-pi/i-pi/pull/411
  • Update docs by @litman90 in https://github.com/i-pi/i-pi/pull/402
  • Release/v3.1 by @ceriottm in https://github.com/i-pi/i-pi/pull/413
  • update python version in setup.cfg by @litman90 in https://github.com/i-pi/i-pi/pull/415
  • Fix broken YML by @ceriottm in https://github.com/i-pi/i-pi/pull/416

New Contributors

  • @dependabot made their first contribution in https://github.com/i-pi/i-pi/pull/370
  • @V-Alizade made their first contribution in https://github.com/i-pi/i-pi/pull/377
  • @frostedoyster made their first contribution in https://github.com/i-pi/i-pi/pull/389

Full Changelog: https://github.com/i-pi/i-pi/compare/v3.0...v3.1

- Python
Published by ceriottm over 1 year ago

i-pi - v3.0

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 https://github.com/i-pi/i-pi/pull/294
  • Updated README to reflect that the pypi package has been renamed by @ceriottm in https://github.com/i-pi/i-pi/pull/293
  • Fix for 2-temperature thermostat needed by @mahrossi in https://github.com/i-pi/i-pi/pull/287
  • Automatic import of PES drivers by @ceriottm in https://github.com/i-pi/i-pi/pull/282
  • Add ams example by @mhellstr in https://github.com/i-pi/i-pi/pull/297
  • Demo for 2D-IR-Raman spectrum calculation using equilibrium-nonequilibrium RPMD by @tbegusic in https://github.com/i-pi/i-pi/pull/279
  • Fix bug and update sGDML force field function by @sauceda in https://github.com/i-pi/i-pi/pull/197
  • lint fix consequence of stalled PR 197 by @litman90 in https://github.com/i-pi/i-pi/pull/298
  • Better documentation of the handling of the lattice parameters by @ceriottm in https://github.com/i-pi/i-pi/pull/301
  • Added regtests for open-path simulations by @ceriottm in https://github.com/i-pi/i-pi/pull/303
  • Bosonic PIMD in quadratic time by @yotamfe in https://github.com/i-pi/i-pi/pull/258
  • Examples cleanup part 4 by @ceriottm in https://github.com/i-pi/i-pi/pull/283
  • Constrained centroid MD by @ceriottm in https://github.com/i-pi/i-pi/pull/304
  • Update to latest black formatting by @ceriottm in https://github.com/i-pi/i-pi/pull/306
  • Updating bug in comment line of phonons.py by @mahrossi in https://github.com/i-pi/i-pi/pull/307
  • Metatensor driver by @ceriottm in https://github.com/i-pi/i-pi/pull/305
  • Cleaning up docs by @ceriottm in https://github.com/i-pi/i-pi/pull/302
  • Fixed PET and rascal drivers by @ceriottm in https://github.com/i-pi/i-pi/pull/310
  • Add (and update) lost input.xml from an old example by @ceriottm in https://github.com/i-pi/i-pi/pull/312
  • Full depend object implementation of ExchangePotential by @ceriottm in https://github.com/i-pi/i-pi/pull/311
  • Allow passing committee data in the extras as a JSON string by @ceriottm in https://github.com/i-pi/i-pi/pull/314
  • Instanton3 (Position dependent RPI) by @litman90 in https://github.com/i-pi/i-pi/pull/272
  • Weighted baseline example with JSON committee by @ceriottm in https://github.com/i-pi/i-pi/pull/318
  • Adding utilities to parse i-PI output files into more standard python / ase objects by @ceriottm in https://github.com/i-pi/i-pi/pull/313
  • Another round of performance improvements based on profiling by @ceriottm in https://github.com/i-pi/i-pi/pull/317
  • Update version numbers (oops) by @ceriottm in https://github.com/i-pi/i-pi/pull/327
  • Doc, list of features: update reference to bosonic pimd by @yotamfe in https://github.com/i-pi/i-pi/pull/329
  • Fix nasty queueing bug by @ceriottm in https://github.com/i-pi/i-pi/pull/328
  • Add elphmod example by @janberges in https://github.com/i-pi/i-pi/pull/323
  • Better PLUMED interface by @ceriottm in https://github.com/i-pi/i-pi/pull/330
  • Fixed some sneaky bugs in the new PRNG module by @ceriottm in https://github.com/i-pi/i-pi/pull/333
  • time-dependent NVE integrator by @EliaStocco in https://github.com/i-pi/i-pi/pull/309
  • Adding python driver capable of running example of phonon steering by @mahrossi in https://github.com/i-pi/i-pi/pull/300
  • Update PET driver to work with current code by @sirmarcel in https://github.com/i-pi/i-pi/pull/334
  • Fix several minor bugs for the instanton calculations by @litman90 in https://github.com/i-pi/i-pi/pull/324
  • Added an option to override the default prefix for Unix sockets by @ceriottm in https://github.com/i-pi/i-pi/pull/322
  • Update the example model for metatensor by @Luthaf in https://github.com/i-pi/i-pi/pull/315
  • Ensure that socketsprefix is passed to rundriver by @sirmarcel in https://github.com/i-pi/i-pi/pull/338
  • Added links and contact email in demos/2D-IR-Raman. by @tbegusic in https://github.com/i-pi/i-pi/pull/339
  • Add rudimentary parsing of literals to PET driver by @sirmarcel in https://github.com/i-pi/i-pi/pull/341
  • apply string replace from longest to shortest label by @svandenhaute in https://github.com/i-pi/i-pi/pull/344
  • Enh/picg by @venkatkapil24 in https://github.com/i-pi/i-pi/pull/346
  • Gh page update by @litman90 in https://github.com/i-pi/i-pi/pull/349
  • trajectory class cleanup by @venkatkapil24 in https://github.com/i-pi/i-pi/pull/335
  • Gh page update2 by @litman90 in https://github.com/i-pi/i-pi/pull/351
  • add LICENSE.md file before v3.0 release by @litman90 in https://github.com/i-pi/i-pi/pull/347
  • A demo of committee models and uncertainty propagation by @ceriottm in https://github.com/i-pi/i-pi/pull/319
  • Fix aspects of interface between i-Pi and PLUMED that are not working by @gtribello in https://github.com/i-pi/i-pi/pull/340
  • Master is main by @ceriottm in https://github.com/i-pi/i-pi/pull/352
  • Fixed buggy env.sh by @ceriottm in https://github.com/i-pi/i-pi/pull/353
  • Te PIGS demo by @venkatkapil24 in https://github.com/i-pi/i-pi/pull/354
  • ffsocket pbc option is now false as default! by @mahrossi in https://github.com/i-pi/i-pi/pull/355
  • Carry on and display more meaningful errors for py driver by @ceriottm in https://github.com/i-pi/i-pi/pull/356
  • Fix replay with ASE inputs by @ceriottm in https://github.com/i-pi/i-pi/pull/357
  • Handles fixcom = false automatically if some atomic position was fixed by @mahrossi in https://github.com/i-pi/i-pi/pull/360
  • Fixed typo and mention that colvar fetching requires plumed 2.10 by @ceriottm in https://github.com/i-pi/i-pi/pull/365

New Contributors

  • @mhellstr made their first contribution in https://github.com/i-pi/i-pi/pull/297
  • @tbegusic made their first contribution in https://github.com/i-pi/i-pi/pull/279
  • @janberges made their first contribution in https://github.com/i-pi/i-pi/pull/323
  • @EliaStocco made their first contribution in https://github.com/i-pi/i-pi/pull/309
  • @svandenhaute made their first contribution in https://github.com/i-pi/i-pi/pull/344
  • @gtribello made their first contribution in https://github.com/i-pi/i-pi/pull/340

Full Changelog: https://github.com/i-pi/i-pi/compare/v2.6.1...v3.0

- Python
Published by ceriottm almost 2 years ago

i-pi - v3.0.0-beta4

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 https://github.com/i-pi/i-pi/pull/294
  • Updated README to reflect that the pypi package has been renamed by @ceriottm in https://github.com/i-pi/i-pi/pull/293
  • Fix for 2-temperature thermostat needed by @mahrossi in https://github.com/i-pi/i-pi/pull/287
  • Automatic import of PES drivers by @ceriottm in https://github.com/i-pi/i-pi/pull/282
  • Add ams example by @mhellstr in https://github.com/i-pi/i-pi/pull/297
  • Demo for 2D-IR-Raman spectrum calculation using equilibrium-nonequilibrium RPMD by @tbegusic in https://github.com/i-pi/i-pi/pull/279
  • Fix bug and update sGDML force field function by @sauceda in https://github.com/i-pi/i-pi/pull/197
  • lint fix consequence of stalled PR 197 by @litman90 in https://github.com/i-pi/i-pi/pull/298
  • Better documentation of the handling of the lattice parameters by @ceriottm in https://github.com/i-pi/i-pi/pull/301
  • Added regtests for open-path simulations by @ceriottm in https://github.com/i-pi/i-pi/pull/303
  • Bosonic PIMD in quadratic time by @yotamfe in https://github.com/i-pi/i-pi/pull/258
  • Examples cleanup part 4 by @ceriottm in https://github.com/i-pi/i-pi/pull/283
  • Constrained centroid MD by @ceriottm in https://github.com/i-pi/i-pi/pull/304
  • Update to latest black formatting by @ceriottm in https://github.com/i-pi/i-pi/pull/306
  • Updating bug in comment line of phonons.py by @mahrossi in https://github.com/i-pi/i-pi/pull/307
  • Metatensor driver by @ceriottm in https://github.com/i-pi/i-pi/pull/305
  • Cleaning up docs by @ceriottm in https://github.com/i-pi/i-pi/pull/302
  • Fixed PET and rascal drivers by @ceriottm in https://github.com/i-pi/i-pi/pull/310
  • Add (and update) lost input.xml from an old example by @ceriottm in https://github.com/i-pi/i-pi/pull/312
  • Full depend object implementation of ExchangePotential by @ceriottm in https://github.com/i-pi/i-pi/pull/311
  • Allow passing committee data in the extras as a JSON string by @ceriottm in https://github.com/i-pi/i-pi/pull/314
  • Instanton3 (Position dependent RPI) by @litman90 in https://github.com/i-pi/i-pi/pull/272
  • Weighted baseline example with JSON committee by @ceriottm in https://github.com/i-pi/i-pi/pull/318
  • Adding utilities to parse i-PI output files into more standard python / ase objects by @ceriottm in https://github.com/i-pi/i-pi/pull/313
  • Another round of performance improvements based on profiling by @ceriottm in https://github.com/i-pi/i-pi/pull/317
  • Update version numbers (oops) by @ceriottm in https://github.com/i-pi/i-pi/pull/327
  • Doc, list of features: update reference to bosonic pimd by @yotamfe in https://github.com/i-pi/i-pi/pull/329
  • Fix nasty queueing bug by @ceriottm in https://github.com/i-pi/i-pi/pull/328
  • Add elphmod example by @janberges in https://github.com/i-pi/i-pi/pull/323
  • Better PLUMED interface by @ceriottm in https://github.com/i-pi/i-pi/pull/330
  • Fixed some sneaky bugs in the new PRNG module by @ceriottm in https://github.com/i-pi/i-pi/pull/333
  • time-dependent NVE integrator by @EliaStocco in https://github.com/i-pi/i-pi/pull/309
  • Adding python driver capable of running example of phonon steering by @mahrossi in https://github.com/i-pi/i-pi/pull/300
  • Update PET driver to work with current code by @sirmarcel in https://github.com/i-pi/i-pi/pull/334
  • Fix several minor bugs for the instanton calculations by @litman90 in https://github.com/i-pi/i-pi/pull/324
  • Added an option to override the default prefix for Unix sockets by @ceriottm in https://github.com/i-pi/i-pi/pull/322
  • Update the example model for metatensor by @Luthaf in https://github.com/i-pi/i-pi/pull/315
  • Ensure that socketsprefix is passed to rundriver by @sirmarcel in https://github.com/i-pi/i-pi/pull/338
  • Added links and contact email in demos/2D-IR-Raman. by @tbegusic in https://github.com/i-pi/i-pi/pull/339
  • Add rudimentary parsing of literals to PET driver by @sirmarcel in https://github.com/i-pi/i-pi/pull/341
  • apply string replace from longest to shortest label by @svandenhaute in https://github.com/i-pi/i-pi/pull/344
  • Enh/picg by @venkatkapil24 in https://github.com/i-pi/i-pi/pull/346
  • Gh page update by @litman90 in https://github.com/i-pi/i-pi/pull/349
  • trajectory class cleanup by @venkatkapil24 in https://github.com/i-pi/i-pi/pull/335
  • Gh page update2 by @litman90 in https://github.com/i-pi/i-pi/pull/351
  • add LICENSE.md file before v3.0 release by @litman90 in https://github.com/i-pi/i-pi/pull/347
  • A demo of committee models and uncertainty propagation by @ceriottm in https://github.com/i-pi/i-pi/pull/319
  • Fix aspects of interface between i-Pi and PLUMED that are not working by @gtribello in https://github.com/i-pi/i-pi/pull/340
  • Master is main by @ceriottm in https://github.com/i-pi/i-pi/pull/352
  • Fixed buggy env.sh by @ceriottm in https://github.com/i-pi/i-pi/pull/353
  • Te PIGS demo by @venkatkapil24 in https://github.com/i-pi/i-pi/pull/354
  • ffsocket pbc option is now false as default! by @mahrossi in https://github.com/i-pi/i-pi/pull/355
  • Carry on and display more meaningful errors for py driver by @ceriottm in https://github.com/i-pi/i-pi/pull/356
  • Fix replay with ASE inputs by @ceriottm in https://github.com/i-pi/i-pi/pull/357
  • Update version number by @ceriottm in https://github.com/i-pi/i-pi/pull/359

New Contributors

  • @mhellstr made their first contribution in https://github.com/i-pi/i-pi/pull/297
  • @tbegusic made their first contribution in https://github.com/i-pi/i-pi/pull/279
  • @janberges made their first contribution in https://github.com/i-pi/i-pi/pull/323
  • @EliaStocco made their first contribution in https://github.com/i-pi/i-pi/pull/309
  • @svandenhaute made their first contribution in https://github.com/i-pi/i-pi/pull/344
  • @gtribello made their first contribution in https://github.com/i-pi/i-pi/pull/340

Full Changelog: https://github.com/i-pi/i-pi/compare/v2.6.1...v3.0.0-beta4

- Python
Published by ceriottm almost 2 years ago

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

New Contributors

  • @mhellstr made their first contribution in https://github.com/i-pi/i-pi/pull/297
  • @tbegusic made their first contribution in https://github.com/i-pi/i-pi/pull/279
  • @janberges made their first contribution in https://github.com/i-pi/i-pi/pull/323
  • @EliaStocco made their first contribution in https://github.com/i-pi/i-pi/pull/309
  • @svandenhaute made their first contribution in https://github.com/i-pi/i-pi/pull/344
  • @gtribello made their first contribution in https://github.com/i-pi/i-pi/pull/340

Full Changelog: https://github.com/i-pi/i-pi/compare/v2.6.1...v3.0.0-beta3

- Python
Published by ceriottm almost 2 years ago

i-pi - v3.0.0-beta2

Fixed multiple small problems and bugs. Version for the resubmission of the v3.0 paper

What's Changed

  • Ensure that socketsprefix is passed to rundriver by @sirmarcel in https://github.com/i-pi/i-pi/pull/338
  • Added links and contact email in demos/2D-IR-Raman. by @tbegusic in https://github.com/i-pi/i-pi/pull/339
  • Add rudimentary parsing of literals to PET driver by @sirmarcel in https://github.com/i-pi/i-pi/pull/341
  • apply string replace from longest to shortest label by @svandenhaute in https://github.com/i-pi/i-pi/pull/344
  • Enh/picg by @venkatkapil24 in https://github.com/i-pi/i-pi/pull/346
  • Gh page update by @litman90 in https://github.com/i-pi/i-pi/pull/349
  • trajectory class cleanup by @venkatkapil24 in https://github.com/i-pi/i-pi/pull/335
  • Gh page update2 by @litman90 in https://github.com/i-pi/i-pi/pull/351
  • add LICENSE.md file before v3.0 release by @litman90 in https://github.com/i-pi/i-pi/pull/347
  • A demo of committee models and uncertainty propagation by @ceriottm in https://github.com/i-pi/i-pi/pull/319
  • Fix aspects of interface between i-Pi and PLUMED that are not working by @gtribello in https://github.com/i-pi/i-pi/pull/340
  • Master is main by @ceriottm in https://github.com/i-pi/i-pi/pull/352
  • Fixed buggy env.sh by @ceriottm in https://github.com/i-pi/i-pi/pull/353

New Contributors

  • @svandenhaute made their first contribution in https://github.com/i-pi/i-pi/pull/344
  • @gtribello made their first contribution in https://github.com/i-pi/i-pi/pull/340

Full Changelog: https://github.com/i-pi/i-pi/compare/v3.0.0-beta...v3.0.0-beta2

- Python
Published by ceriottm about 2 years ago

i-pi - v3.0.0-beta

This releases incorporates several bugfixes since v3.0.0-alpha2, and brings us closer to 3.0.0 final release.

- Python
Published by ceriottm about 2 years ago

i-pi - v3.0.0-alpha2

Just updated the setup.cfg settings to reflect the version number.

- Python
Published by ceriottm about 2 years ago

i-pi - v3.0.0-alpha

This tag is for a pre-release of the 3.0 version. Main performance-related changes are merged, and this will constitute the basis for benchmarks on the submitted version of the 3.0 paper

- Python
Published by ceriottm about 2 years ago

i-pi - v2.6.1

This is a point release that contains many small new features and many bugfixes. Possibly the most notable aspect is the improved documentation and the (incomplete) restructuring of the example folder to be easier to navigate and more logically connected to code features. A further reason for this release is to provide a "before" checkpoint in preparation of merging a PR that restructures the multi-threading and the depend object implementation, both to provide an up-to-date "stable" release, and to have a reference for benchmarking the speed improvements associated with these changes.

- Python
Published by ceriottm over 2 years ago

i-pi - Package for PyPI

Reorganization of folder structure to support the generation of a package for PyPI

- Python
Published by litman90 over 5 years ago