diff --git a/environment.yml b/environment.yml index 8a96dd8..b2a9eee 100644 --- a/environment.yml +++ b/environment.yml @@ -2,13 +2,13 @@ channels: - conda-forge dependencies: - python=3.11 -- pyiron_base=0.10.5 +- pyiron_base=0.10.6 - qe=7.2 - qe-tools=2.0.0 - ase=3.23.0 -- matplotlib=3.8.4 -- xmlschema=3.3.1 +- matplotlib=3.9.2 +- xmlschema=3.4.2 - jobflow=0.1.18 -- pymatgen=2024.3.1 +- pymatgen=2024.10.29 - aiida-core=2.6.2 -- aiida-core.services +- aiida-core.services=2.6.2 diff --git a/pyiron_base.ipynb b/pyiron_base.ipynb index cfad717..11c0c81 100644 --- a/pyiron_base.ipynb +++ b/pyiron_base.ipynb @@ -20,7 +20,7 @@ "from ase.build import bulk\n", "from ase.io import write\n", "from adis_tools.parsers import parse_pw\n", - "from pyiron_base import pyiron_job, Project" + "from pyiron_base import job, Project" ] }, { @@ -75,7 +75,7 @@ }, "outputs": [], "source": [ - "@pyiron_job(output_key_lst=[\"energy\", \"volume\", \"structure\"])\n", + "@job(output_key_lst=[\"energy\", \"volume\", \"structure\"])\n", "def calculate_qe(working_directory, input_dict):\n", " write_input(\n", " input_dict=input_dict,\n", @@ -102,7 +102,7 @@ }, "outputs": [], "source": [ - "@pyiron_job(list_length=5)\n", + "@job\n", "def generate_structures(structure, strain_lst):\n", " structure_lst = []\n", " for strain in strain_lst:\n", @@ -122,7 +122,7 @@ }, "outputs": [], "source": [ - "@pyiron_job\n", + "@job\n", "def plot_energy_volume_curve(volume_lst, energy_lst):\n", " plt.plot(volume_lst, energy_lst)\n", " plt.xlabel(\"Volume\")\n", @@ -230,6 +230,7 @@ " structure=calc_mini.output.structure,\n", " strain_lst=np.linspace(0.9, 1.1, number_of_strains),\n", " pyiron_project=pr,\n", + " list_length=number_of_strains,\n", ")" ] },