New workflow schema

FAIRmat-NFDI · Oct 10, 2024 · 3ad832d · 3ad832d · github-actions · Oct 10, 2024
1 parent bf48a74
commit 3ad832d
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Showing 3 changed files with 9 additions and 7 deletions.
diff --git a/pyproject.toml b/pyproject.toml
@@ -26,8 +26,8 @@ maintainers = [
 ]
 license = { file = "LICENSE" }
 dependencies = [
-    "nomad-lab@git+https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR.git@ea0e5cbc632a514ea4d7e0bca1fab105d452f94c",
-    "nomad-simulations@git+https://github.com/nomad-coe/nomad-simulations.git@6a7668bcda0c074f8696eddccf326973acff41ac",
+    "nomad-lab@git+https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR.git@6b7149a71b2999abbb2225fcb67a5acafc811806",
+    "nomad-simulations@git+https://github.com/nomad-coe/nomad-simulations.git@0732ea7c9d4c5afcc8b01e3dbfd9235cfc7ffe4c",
 ]
 
 [project.urls]

diff --git a/src/nomad_parser_wannier90/parsers/parser.py b/src/nomad_parser_wannier90/parsers/parser.py
@@ -574,6 +574,7 @@ def parse(
                         dft_plus_tb_archive = self._child_archives.get(
                             'DFTPlusTB_workflow'
                         )
+                        print(dft_archive, self.archive)
                         dft_plus_tb = parse_dft_plus_tb_workflow(
                             dft_archive=dft_archive, tb_archive=self.archive
                         )

diff --git a/src/nomad_parser_wannier90/parsers/utils/utils.py b/src/nomad_parser_wannier90/parsers/utils/utils.py
@@ -6,7 +6,7 @@
 import os
 from glob import glob
 
-from nomad.datamodel.metainfo.workflow import TaskReference
+from nomad.datamodel.metainfo.workflow_new import TaskReference
 from nomad_simulations.schema_packages.workflow import DFTPlusTB
 
 
@@ -57,6 +57,7 @@ def parse_dft_plus_tb_workflow(
 
     if not dft_archive.workflow2 or not tb_archive.workflow2:
         return
+    print(dft_archive.workflow2, tb_archive.workflow2)
 
     dft_task = dft_archive.workflow2
     tb_task = tb_archive.workflow2
@@ -66,9 +67,9 @@ def parse_dft_plus_tb_workflow(
     ]
 
     # Check if main input and output of the `DFTPlusTB` workflow exist
-    if not dft_task.m_xpath('inputs[0]') or not tb_task.m_xpath('outputs[-1]'):
-        return dft_plus_tb
-    dft_plus_tb.inputs = [dft_task.inputs[0]]
-    dft_plus_tb.outputs = [tb_task.outputs[-1]]
+    # if not dft_task.m_xpath('inputs[0]') or not tb_task.m_xpath('outputs[-1]'):
+    #     return dft_plus_tb
+    # dft_plus_tb.inputs = [dft_task.inputs[0]]
+    # dft_plus_tb.outputs = [tb_task.outputs[-1]]
 
     return dft_plus_tb
File	Stmts	Miss	Cover	Missing
src/nomad_parser_wannier90
__init__.py	4	2	50%	3–4
_version.py	11	2	82%	5–6
src/nomad_parser_wannier90/parsers
__init__.py	10	2	80%	24–26
band_parser.py	51	36	29%	4, 23–25, 43–51, 72–111
dos_parser.py	18	9	50%	12–14, 24–29
hr_parser.py	48	35	27%	4, 19, 27–29, 45–97
parser.py	216	198	8%	8–9, 32–584
win_parser.py	108	108	0%	1–300
src/nomad_parser_wannier90/parsers/utils
utils.py	28	23	18%	4, 10–75
src/nomad_parser_wannier90/schema_packages
__init__.py	8	2	75%	9–11
package.py	5	5	0%	1–11
TOTAL	508	422	17%