v4.0.0

Author: svandenhaute

build_containers.sh

@@ -40,10 +40,10 @@ while [[ $# -gt 0 ]]; do
 	esac
 done
 
-PSIFLOW_VERSION="v4.0.0-rc1"
-CCTOOLS_VERSION=7.11.1
+PSIFLOW_VERSION="v4.0.0"
+CCTOOLS_VERSION=7.14.0
 PLUMED_VERSION=2.9.0
-GPU_LIBRARIES=("rocm5.6" "cu118")
+GPU_LIBRARIES=("rocm6.2" "cu118")
 
 # build model
 if [ "$psiflow" = "true" ]; then

psiflow/execution.py

@@ -514,7 +514,7 @@ def from_config(
             address=htex_address,
             working_dir=str(path / "default_htex"),
             cores_per_worker=1,
-            max_workers=default_threads,
+            max_workers_per_node=default_threads,
             cpu_affinity="none",
             provider=LocalProvider(launcher=launcher, init_blocks=0),  # noqa: F405
         )

pyproject.toml

@@ -5,18 +5,18 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "psiflow"
-version = "4.0.0-rc0"
+version = "4.0.0"
 description = "Library for developing interatomic potentials"
 readme = "README.md"
 requires-python = ">=3.10"
 dependencies = [
     "ase >= 3.23.0",
     "pyyaml>=6.0",
     "numpy>=1.22.3,<2",
-    "parsl @ git+https://github.com/parsl/parsl.git@21362b5",
+    "parsl >= 2024.12.16",
     "prettytable",
     "psutil",
-    "cp2k-input-tools @ git+https://github.com/cp2k/cp2k-input-tools",  # need 2024.1
+    "cp2k-input-tools @ git+https://github.com/cp2k/cp2k-input-tools.git@3b9929735dcb3c8c0620a548b1fe20efecbad077",  # need 2024.1
     "pytimeparse",
     ]