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Commits on Oct 8, 2025

• citation

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Commits on Oct 7, 2025

• qe: extract lattice parameters from CELL_PARAMETERS

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Commits on Oct 6, 2025

• fixed aton.api.phonopy.make_supercells() for relax calculations

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Commits on Jul 28, 2025

• typos

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Commits on Jun 12, 2025

• custom ignore errors for unknown elements and isotopes on txt.extract

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Commits on Jun 11, 2025

• more control over slurm api

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Commits on Jun 10, 2025

• new slurm scancel functions

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Commits on Jun 9, 2025

• intuitive template names for aton.api.phonopy

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• fixed aton.call.here() in CLI mode

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Commits on Jun 2, 2025

• remove temp file for api.phonopy

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Commits on May 28, 2025

• rebranded to Advanced Text Operations for scieNtific python

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• fixed missing dependencies

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  791d1d1

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• deprecated phys module

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• push before removing the phys module

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Commits on May 27, 2025

• fixed api.qe.set_value when removing duplicated values

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• fixed api.phonopy shutil copy

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• make phonopy supercells from previously relaxed scf files

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Commits on May 22, 2025

• moved spx and qrotor to external packages

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• removed unused

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• reorganised phys module

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Commits on May 9, 2025

• spx plot viridis spectra cm

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Commits on Mar 28, 2025

• New QRotor.System.solve_potential() method to simplify quick potential calculations

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• QRotor: Several fixes for potential_values full of numpy zeroes, fixed plottings

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Commits on Mar 26, 2025

• potential docs

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Commits on Mar 24, 2025

• fixed api.qe.resume() for missing cell parameters in begin final coordinates

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• fixed exclussion patterns in qe.resume

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• fixed bug in qe.resume()

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• resume interrupted qe calculations. Backup files with timestamp.

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  b2e81d4

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• fixed nonsense OCCUPATIONS card from QE inputs

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• api.qe.read_out now detects more maxiter iteration reached. Changed api.qe.read_out output atomic positions and cell parameters for consistancy.

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Commits on Mar 16, 2025

• updated links in CSV outputs

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Commits on Mar 15, 2025

• changed URL to lowercase

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Commits on Mar 14, 2025

• removed scipy version dependency

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Commits on Mar 13, 2025

• better phonopy default templates, updated messages. Changed template.slurm keywords: JOB_NAME -> JOBNAME, INPUT_FILE -> INPUT, OUTPUT_FILE -> OUTPUT

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• updated bash alias example

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