diff --git a/docker-compose.yaml b/docker-compose.yaml index d9c5915..245a3b5 100644 --- a/docker-compose.yaml +++ b/docker-compose.yaml @@ -139,7 +139,7 @@ services: resources: limits: cpus: "4.0" # Maximum 4 CPU cores - memory: 84G # Maximum 4GB RAM + memory: 8G # Maximum 4GB RAM restart_policy: condition: on-failure delay: 5s @@ -358,7 +358,7 @@ services: replicas: 0 # Ensures the service isn't started jobflow_db: - image: mongo:5.0.6 + image: mongo:8.0 container_name: jobflow_mongo restart: unless-stopped environment: diff --git a/pyproject.toml b/pyproject.toml index e6ef5ae..aa8db5f 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -32,7 +32,6 @@ repository = "https://github.com/exciting/sol-oasis" [project.optional-dependencies] plugins = [ "nomad-aitoolkit @ git+https://github.com/FAIRmat-NFDI/nomad-aitoolkit.git@b203f8eb28dc4b6771a39d5c5b7ad3d9d8583ac8", - "nomad-simulations==0.4.0", "nomad-schema-plugin-run>=1.0.1", "nomad-schema-plugin-simulation-workflow>=1.0.1", "nomad-normalizer-plugin-bandstructure>=1.0", diff --git a/uv.lock b/uv.lock index bb5cb3f..dc9fa18 100644 --- a/uv.lock +++ b/uv.lock @@ -2198,7 +2198,6 @@ plugins = [ { name = "nomad-parser-plugins-workflow" }, { name = "nomad-schema-plugin-run" }, { name = "nomad-schema-plugin-simulation-workflow" }, - { name = "nomad-simulations" }, ] [package.metadata] @@ -2219,7 +2218,6 @@ requires-dist = [ { name = "nomad-parser-plugins-workflow", marker = "extra == 'plugins'", specifier = ">=1.0" }, { name = "nomad-schema-plugin-run", marker = "extra == 'plugins'", specifier = ">=1.0.1" }, { name = "nomad-schema-plugin-simulation-workflow", marker = "extra == 'plugins'", specifier = ">=1.0.1" }, - { name = "nomad-simulations", marker = "extra == 'plugins'", specifier = "==0.4.0" }, { name = "setuptools" }, ] provides-extras = ["plugins", "jupyter", "gpu-action", "cpu-action", "dev"] @@ -2522,19 +2520,6 @@ wheels = [ { url = "https://files.pythonhosted.org/packages/0b/30/9b9050f57a0d0df22b60a43562ca99f82820c9fe262c2d2619c49cf61845/nomad_schema_plugin_simulation_workflow-1.0.11-py3-none-any.whl", hash = "sha256:5084ebabaa3b8954d998ee16f353b8ec09278af5f8aadce557777a65ed41f479", size = 55657, upload-time = "2025-10-30T14:25:06.141Z" }, ] -[[package]] -name = "nomad-simulations" -version = "0.4.0" -source = { registry = "https://gitlab.mpcdf.mpg.de/api/v4/projects/2187/packages/pypi/simple" } -dependencies = [ - { name = "matid" }, - { name = "nomad-lab" }, -] -sdist = { url = "https://files.pythonhosted.org/packages/c6/d6/04d5cd5e56f402cb0dd3bed6b8b72cc94e729043aeca6ea40a38876d7c68/nomad_simulations-0.4.0.tar.gz", hash = "sha256:4903b69db6a4547f53cb2d77368d2ff4a2fdaa3cbc2583b73508a5c60ede6bb8", size = 604397, upload-time = "2025-05-06T14:33:53.979Z" } -wheels = [ - { url = "https://files.pythonhosted.org/packages/82/05/0aa3b69b0a559778488852bd3652fe2194429b5dbe0e7d2fd1a3c0317763/nomad_simulations-0.4.0-py3-none-any.whl", hash = "sha256:7132640e7cb39373bd37ee732e305b73b5bb36abd2cb5f2eaf81e36612a5c87f", size = 106431, upload-time = "2025-05-06T14:33:52.894Z" }, -] - [[package]] name = "numpy" version = "1.26.4"