v0.0.10

What's Changed

🤯 Broken Changes

• [03c7b4d][35b0950] [5435c27] Fix some calculator errors due to ase3.23 broken API.

🥳 Improvements

• [6a53e6f] Add a remote scheduler.

🐞 Bug Fixes

• [1dd26f7] Fix a bug for nequip using lammps-interface. @KaiservonAfrika

📄 Other Changes

• [0534407] [c2fc173] Move some interface to cli.

v0.0.9

What's Changed

🥳 Improvements

• [abe81e0] Now we broadcast workers in a driver-potter order.
• [dc63519] Rewrite LammpsDriver read_convergence method.

🐞 Bug Fixes

• [4737b38] ase-nve md does not have a default temperature.
• [a3505f3] REANN tensor gpu-cpu conversion.

v0.0.8

What's Changed

🥳 Improvements

• [d53b8b8] Make some potential managers broadcastable.
• [1d91eeb] AseDriver can save a given number of checkpoints by setting ckpt_number.

🐞 Bug Fixes

• [bdc7071] pair_stru operation status is not updated correctly in active learning.
• [f82e471] ase-neb restarts with incorrect step.
• [317c479] Mace training cannot initialise a checkpoint.

📄 Other Changes

• [7148143] Worker input file is saved both for local and queue jobs.

v0.0.7

What's Changed

🥳 Improvements

• [c0a2d24] MACE can use init_models.
• [406081e] MC supports earlystopping based on some conditions.

🐞 Bug Fixes

• [8da7deb] MC uses the previous run's atoms in active learning.
• [9070f7b] VASP NEB restarts incorrectly.
• [d6305eb] Descriptor gives overlapped figure plots.

v0.0.6

What's Changed

🎉 New Features

• [896337f] gdp session now can accept a timewait argument to run a session repeatedly with a time interval.

🥳 Improvements

• [21961a8] [75c20a2] Save DFT free_energy data.
• [906a983] XyzDataset supports custom property keys.
• [15389a7] Add a ScfErrAtoms to deal with failed DFT calculation.
• [9639323] AseDriver save checkpoints.
• [5505767] Use Controller in Driver to give fine controls on simulation settings.

🐞 Bug Fixes

• [3bc3c23] [5d4bb2c] Fix switch_backend and uncertainty_estimation bugs.
• [4034420] Read achived VASP OUTCAR.
• [aa94747] [8e764e8] LASP fails to restart when bad structure is found.

📄 Other Changes

• [655f6cd] Add VASP spc and md tests.

v0.0.5

What's Changed

🎉 New Features

• [928fbfc] Add an IntersectRegion.
• [cc59a00] Add an InsertModifier. This is similar to the random_builder but with more flexibility.
• [05c5951] GraphModifier can modify structures several times by the option size. Also, the graph-related code structure has been refactored.

🥳 Improvements

• [5156f9f] PotentialManager can switch its calculator's backend and uncertainty estimation method.
• [9541bf0] SingleWorker extracts all computation folders through one worker instance.
• [aaf369e] Update ReannTrainer implementation.
• [4afae71] Update MaceTrainer implementation.

🐞 Bug Fixes

• [3ecff24] Transfer operation incorrectly aggregates mixed composition structures.

📄 Other Changes

• [9541bf0] Decrease the archive compression level as the previous takes too much time.

v0.0.4

What's Changed

🎉 New Features

• [6909b61] MonteCarlo supports restarting from a checkpoint that properly stores the structure and the state of the random number generator. The trajectory will be consistent when the simulation restarts from a checkpoint. Use ckpt_period to set the period to save a checkpoint.
• [e7789a3] Some trainers can train a group of models on the same dataset.
• [cacd3f2] The codes for the active session seems to be stable. Users can customise a session to run an active learning workflow.

🥳 Improvements

• [29934e5] AseDriver dumps its parameters for the simulation.
• [274df62] Support archiving computation folders for some drivers, namely, ase, lammps, vasp. As a default, the DriverBasedWorker/SingleWorker archives computation folders when retrieving results. This saves time when backing up data.

🐞 Bug Fixes

• [fe601c5] LmpDriver cannot correctly deal with largely tilted structures.
• [a63fa0e] [5860b84] LaspDriver cannot read trajectories with terrible structures (most of them have too short bonds).
• [8559eb8][e353f42][1335534] LaspDriver cannot read invalid forces of ****** due to bad structures.

📄 Other Changes

• [84f8863] PotentialManagers are registered in one single file __init__.py.
• [dbe7c88] Add a preprocess function check whether all input nodes are valid for an operation.

v0.0.3

What's Changed

🎉 New Features

• [db44abd] [7901260] Add graph and cartesian comparators and an interface in the selector. Tests are required in the future.

🥳 Improvements

• [69c78cf] [bcd0e9e]Accelerate read_convergence in DriverBasedWorker.

🐞 Bug Fixes

• [86e9d44] Random builder max_times_size parameter.
• [6ac6ea5] VaspDriver restarts with incorrect POSCAR structure.
• [eee130c] [67c3040] Update LaspDriver to use the checkpoint framework.

📄 Other Changes

• [49f2d09] [a8c29e4] [9c017cb] Update installation-related files.
• [4e91afb] [b794638] [deec532] Update README.md
• [be34de6] [96b2320] [af4cb2e] [07cf9e6] [04b3173] Updtae doc build requirements.

v0.0.2

Prepare for upload to pip and conda.

v0.0.1

Large refactoring on the core codes.

The current code architecture works well. Detailed changes and tests will be listed in the following releases.

What's Changed

• A new gdp session command to run a user-custom workflow.
• Support CP2K as a driver.
• Support running NEB calculations by ASE, VASP, and CP2K.
• Add AFIR as a reaction exploration method.
• Add BasinHopping as a possible global optimisation method.