From a5d94d98f1e2a5c55abe07273de1b05f73a4b955 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Tue, 21 Oct 2025 19:26:13 +0200 Subject: [PATCH 01/11] Update pyproject.toml --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 6506664..8534e6f 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -28,7 +28,7 @@ jobflow = [ "jobflow>=0.1.18,<=0.2.0", ] pyiron = [ - "pyiron_base>=0.11.10,<=0.12.0", + "pyiron_base>=0.11.10,<=0.15.5", ] plot = [ "pygraphviz>=1.10,<=1.14", From f1b25268d915f4b374f4b6fc606518022929f61c Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Tue, 21 Oct 2025 19:26:40 +0200 Subject: [PATCH 02/11] Update environment.yml --- binder/environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/binder/environment.yml b/binder/environment.yml index b1db623..ebcb318 100644 --- a/binder/environment.yml +++ b/binder/environment.yml @@ -8,7 +8,7 @@ dependencies: - hatchling =1.27.0 - httpcore =1.0.7 - jobflow =0.2.0 -- pyiron_base =0.12.0 +- pyiron_base =0.15.5 - pygraphviz =1.14 - aiida-workgraph =0.5.2 - conda_subprocess =0.0.7 From b73aa153021089e4353a06bfc9e6e7690d550e6d Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Wed, 22 Oct 2025 18:32:47 +0200 Subject: [PATCH 03/11] Update environment.yml --- binder/environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/binder/environment.yml b/binder/environment.yml index 5c94012..af6ed07 100644 --- a/binder/environment.yml +++ b/binder/environment.yml @@ -9,7 +9,7 @@ dependencies: - httpcore =1.0.7 - jobflow =0.2.0 - pyiron_base =0.15.5 -- pyiron_workflow =0.13.0 +- pyiron_workflow =0.15.4 - pygraphviz =1.14 - aiida-workgraph =0.5.2 - conda_subprocess =0.0.7 From 60cb67f812edcec0c610f23e5524075de3bc7e18 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Wed, 22 Oct 2025 19:41:53 +0200 Subject: [PATCH 04/11] Update environment.yml --- binder/environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/binder/environment.yml b/binder/environment.yml index 779f6d9..f7bd81a 100644 --- a/binder/environment.yml +++ b/binder/environment.yml @@ -13,5 +13,5 @@ dependencies: - aiida-workgraph =0.5.2 - plumpy =0.25.0 - conda_subprocess =0.0.7 -- networkx =3.5 +- networkx =3.4.2 - cwltool =3.1.20250110105449 From 6c7181c44fad6952de1e0b3e7051e39b92a4c726 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Thu, 23 Oct 2025 14:25:42 +0200 Subject: [PATCH 05/11] Update pyiron_base.py --- src/python_workflow_definition/pyiron_base.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/python_workflow_definition/pyiron_base.py b/src/python_workflow_definition/pyiron_base.py index 437c562..d848568 100644 --- a/src/python_workflow_definition/pyiron_base.py +++ b/src/python_workflow_definition/pyiron_base.py @@ -102,7 +102,7 @@ def get_list(**kwargs) -> list: def _remove_server_obj(nodes_dict: dict, edges_lst: list): - server_lst = [k for k in nodes_dict.keys() if k.startswith("server_obj_")] + server_lst = [k for k in nodes_dict.keys() if k.startswith("_server_obj_")] for s in server_lst: del nodes_dict[s] edges_lst = [ep for ep in edges_lst if s not in ep] From c260739a414af89a25fcdcc02586b5bc9c6c20e5 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Thu, 23 Oct 2025 15:40:58 +0200 Subject: [PATCH 06/11] Update environment.yml --- binder/environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/binder/environment.yml b/binder/environment.yml index f7bd81a..c9bd8dc 100644 --- a/binder/environment.yml +++ b/binder/environment.yml @@ -8,7 +8,7 @@ dependencies: - httpcore =1.0.7 - jobflow =0.2.0 - pyiron_base =0.15.5 -- pyiron_workflow =0.15.4 +- pyiron_workflow - pygraphviz =1.14 - aiida-workgraph =0.5.2 - plumpy =0.25.0 From 4c8df7f6d5e54d09d5a5328c9c6b3145f369ff26 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Thu, 23 Oct 2025 16:00:27 +0200 Subject: [PATCH 07/11] Update environment.yml --- binder/environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/binder/environment.yml b/binder/environment.yml index c9bd8dc..05dbf40 100644 --- a/binder/environment.yml +++ b/binder/environment.yml @@ -8,7 +8,7 @@ dependencies: - httpcore =1.0.7 - jobflow =0.2.0 - pyiron_base =0.15.5 -- pyiron_workflow +- pyiron_workflow =0.7.1 - pygraphviz =1.14 - aiida-workgraph =0.5.2 - plumpy =0.25.0 From 47cdb98f10517cfe23859be071d1504919610e33 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Thu, 23 Oct 2025 16:03:40 +0200 Subject: [PATCH 08/11] Update pyiron_base.py --- src/python_workflow_definition/pyiron_base.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/python_workflow_definition/pyiron_base.py b/src/python_workflow_definition/pyiron_base.py index d848568..d60d345 100644 --- a/src/python_workflow_definition/pyiron_base.py +++ b/src/python_workflow_definition/pyiron_base.py @@ -98,7 +98,7 @@ def get_dict(**kwargs) -> dict: def get_list(**kwargs) -> list: - return list(kwargs["kwargs"].values()) + return list(kwargs["kwargs"]) def _remove_server_obj(nodes_dict: dict, edges_lst: list): From 7730c2f65536ae01a317a2efb3a98c2ab5c17f79 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Fri, 24 Oct 2025 05:36:36 +0200 Subject: [PATCH 09/11] test with latest version --- binder/environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/binder/environment.yml b/binder/environment.yml index ade52cb..7faa74f 100644 --- a/binder/environment.yml +++ b/binder/environment.yml @@ -8,7 +8,7 @@ dependencies: - httpcore =1.0.7 - jobflow =0.2.0 - pyiron_base =0.15.5 -- pyiron_workflow =0.7.1 +- pyiron_workflow =0.15.4 - pygraphviz =1.14 - aiida-workgraph =0.7.4 - plumpy =0.25.0 From 93a0b09b88089a4be0086bb416db56f4adce40a6 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Fri, 24 Oct 2025 05:52:42 +0200 Subject: [PATCH 10/11] Update environment.yml --- example_workflows/quantum_espresso/environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/example_workflows/quantum_espresso/environment.yml b/example_workflows/quantum_espresso/environment.yml index 962ad20..1ae715d 100644 --- a/example_workflows/quantum_espresso/environment.yml +++ b/example_workflows/quantum_espresso/environment.yml @@ -5,5 +5,5 @@ dependencies: - matplotlib=3.10.1 - xmlschema=3.4.3 - optimade=1.2.3 -- qe=7.4 +- qe=7.5 - qe-tools=2.0.0 From 960bd1201d17c9fa218ce2e1afb92501e6097358 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Fri, 24 Oct 2025 05:57:02 +0200 Subject: [PATCH 11/11] Add files via upload --- .../qe_xml_parser/src/qe_xml_parser/schemas/qes_230310.xsd | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/example_workflows/quantum_espresso/qe_xml_parser/src/qe_xml_parser/schemas/qes_230310.xsd b/example_workflows/quantum_espresso/qe_xml_parser/src/qe_xml_parser/schemas/qes_230310.xsd index 2394151..36b6b4e 100644 --- a/example_workflows/quantum_espresso/qe_xml_parser/src/qe_xml_parser/schemas/qes_230310.xsd +++ b/example_workflows/quantum_espresso/qe_xml_parser/src/qe_xml_parser/schemas/qes_230310.xsd @@ -1036,7 +1036,7 @@ datecode 220603 - +