diff --git a/.ci_support/environment-docs.yml b/.ci_support/environment-docs.yml index 7b818215..3133a6b2 100644 --- a/.ci_support/environment-docs.yml +++ b/.ci_support/environment-docs.yml @@ -16,6 +16,6 @@ dependencies: - seekpath =2.1.0 - lammps =2024.06.27 - pandas =2.2.2 -- pylammpsmpi =0.2.23 +- pylammpsmpi =0.2.24 - jinja2 =3.1.4 - jupyter-book =1.0.0 diff --git a/.ci_support/environment-lammps.yml b/.ci_support/environment-lammps.yml index b99b1a2e..5ba2212f 100644 --- a/.ci_support/environment-lammps.yml +++ b/.ci_support/environment-lammps.yml @@ -4,7 +4,7 @@ dependencies: - lammps =2024.06.27=*openmpi* - openmpi =4.1.6 - pandas =2.2.2 -- pylammpsmpi =0.2.23 +- pylammpsmpi =0.2.24 - jinja2 =3.1.4 - iprpy-data =2023.07.25 - dynaphopy =1.17.16 diff --git a/.ci_support/environment-notebooks.yml b/.ci_support/environment-notebooks.yml index be41af03..27e4ad36 100644 --- a/.ci_support/environment-notebooks.yml +++ b/.ci_support/environment-notebooks.yml @@ -6,6 +6,6 @@ dependencies: - gpaw =24.6.0 - lammps =2024.06.27 - pandas =2.2.2 -- pylammpsmpi =0.2.23 +- pylammpsmpi =0.2.24 - jinja2 =3.1.4 - dynaphopy =1.17.16 diff --git a/atomistics/calculators/lammps/calculator.py b/atomistics/calculators/lammps/calculator.py index 719cff70..ffa3c4c0 100644 --- a/atomistics/calculators/lammps/calculator.py +++ b/atomistics/calculators/lammps/calculator.py @@ -477,7 +477,7 @@ def evaluate_with_lammps( logger=None, log_file=None, library=None, - diable_log_file: bool = True, + disable_log_file: bool = True, lmp_optimizer_kwargs={}, ) -> dict: lmp = LammpsASELibrary( @@ -487,7 +487,7 @@ def evaluate_with_lammps( logger=logger, log_file=log_file, library=library, - diable_log_file=diable_log_file, + disable_log_file=disable_log_file, ) results_dict = evaluate_with_lammps_library( task_dict=task_dict, diff --git a/atomistics/calculators/lammps/phonon.py b/atomistics/calculators/lammps/phonon.py index 52d7ea2e..e2a1f444 100644 --- a/atomistics/calculators/lammps/phonon.py +++ b/atomistics/calculators/lammps/phonon.py @@ -124,7 +124,7 @@ def calc_molecular_dynamics_phonons_with_lammps( potential_dataframe=potential_dataframe, input_template=None, lmp=None, - diable_log_file=False, + disable_log_file=False, working_directory=".", ) ( diff --git a/binder/environment.yml b/binder/environment.yml index 554006e2..860dd324 100644 --- a/binder/environment.yml +++ b/binder/environment.yml @@ -11,7 +11,7 @@ dependencies: - gpaw =24.6.0 - lammps =2024.06.27 - pandas =2.2.2 -- pylammpsmpi =0.2.23 +- pylammpsmpi =0.2.24 - jinja2 =3.1.4 - dynaphopy =1.17.16 - tqdm =4.66.5 diff --git a/notebooks/free_energy_calculation.ipynb b/notebooks/free_energy_calculation.ipynb index 8a048c23..c6bbb69a 100644 --- a/notebooks/free_energy_calculation.ipynb +++ b/notebooks/free_energy_calculation.ipynb @@ -627,7 +627,7 @@ " logger=None,\n", " log_file=None,\n", " library=None,\n", - " diable_log_file=True,\n", + " disable_log_file=True,\n", " )\n", " for i in tqdm(steps_lst):\n", " task_dict = workflow_md_thermo.generate_structures()\n", diff --git a/notebooks/lammps_workflows.ipynb b/notebooks/lammps_workflows.ipynb index 8cbad267..9b873393 100644 --- a/notebooks/lammps_workflows.ipynb +++ b/notebooks/lammps_workflows.ipynb @@ -730,7 +730,7 @@ " logger=None,\n", " log_file=None,\n", " library=None,\n", - " diable_log_file=True,\n", + " disable_log_file=True,\n", ")\n", "eng_pot_lst, eng_kin_lst = [], []\n", "for i in range(steps):\n", diff --git a/pyproject.toml b/pyproject.toml index 1b6c141e..abe40b34 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -46,12 +46,12 @@ gpaw = [ "gpaw==24.6.0", ] lammps = [ - "pylammpsmpi==0.2.23", + "pylammpsmpi==0.2.24", "jinja2==3.1.4", "pandas==2.2.2", ] lammps_phonons = [ - "pylammpsmpi==0.2.23", + "pylammpsmpi==0.2.24", "jinja2==3.1.4", "pandas==2.2.2", "dynaphopy==1.17.16",