From 3ad832d0b9c3f2c209474c5ec3c2d46203dac874 Mon Sep 17 00:00:00 2001
From: JosePizarro3 <jose.pizarro@physik.hu-berlin.de>
Date: Thu, 10 Oct 2024 10:40:34 +0200
Subject: [PATCH] New workflow schema

---
 pyproject.toml                                    |  4 ++--
 src/nomad_parser_wannier90/parsers/parser.py      |  1 +
 src/nomad_parser_wannier90/parsers/utils/utils.py | 11 ++++++-----
 3 files changed, 9 insertions(+), 7 deletions(-)

diff --git a/pyproject.toml b/pyproject.toml
index 7b5fce9..603277b 100644
--- 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
index d905033..eb8bbb5 100644
--- 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
index 70b216e..0c37879 100644
--- 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