From 0e6ce1be1232888c8c832ba834a506d6c0f33868 Mon Sep 17 00:00:00 2001
From: Pranab Das <31024886+pranabdas@users.noreply.github.com>
Date: Sun, 18 Aug 2024 09:15:22 +0800
Subject: [PATCH 1/4] SOF-7437: default workflow for spin magn bandstructure
 calc

---
 .../subworkflows/espresso/spin_magn_bands.yml | 26 +++++++++++++++++++
 assets/workflows/espresso/spin_magn_bands.yml |  7 +++++
 2 files changed, 33 insertions(+)
 create mode 100644 assets/subworkflows/espresso/spin_magn_bands.yml
 create mode 100644 assets/workflows/espresso/spin_magn_bands.yml

diff --git a/assets/subworkflows/espresso/spin_magn_bands.yml b/assets/subworkflows/espresso/spin_magn_bands.yml
new file mode 100644
index 0000000..63df9e6
--- /dev/null
+++ b/assets/subworkflows/espresso/spin_magn_bands.yml
@@ -0,0 +1,26 @@
+name: Spin magnetic bandstructure
+application:
+  name: espresso
+  version: "7.3"
+method:
+  name: PseudopotentialMethod
+model:
+  name: DFTModel
+units:
+  - config:
+      execName: pw.x
+      flavorName: pw_scf_magn
+      name: pw_scf_magn
+    functions:
+      head: true
+    type: executionBuilder
+  - config:
+      execName: pw.x
+      flavorName: pw_bands_magn
+      name: pw_bands_magn
+    type: executionBuilder
+  - config:
+      execName: bands.x
+      flavorName: bands
+      name: bands
+    type: executionBuilder
diff --git a/assets/workflows/espresso/spin_magn_bands.yml b/assets/workflows/espresso/spin_magn_bands.yml
new file mode 100644
index 0000000..a0c9eca
--- /dev/null
+++ b/assets/workflows/espresso/spin_magn_bands.yml
@@ -0,0 +1,7 @@
+name: Spin magnetic bandstructure - QE
+units:
+- name: spin_magn_bands
+  type: subworkflow
+  config:
+    attributes:
+      name: Spin magnetic bandstructure

From 615d43ca7fde9ed61a31764f979bbebb8f401b53 Mon Sep 17 00:00:00 2001
From: Pranab Das <31024886+pranabdas@users.noreply.github.com>
Date: Sun, 18 Aug 2024 09:37:04 +0800
Subject: [PATCH 2/4] SOF-7437: default workflow for soc bandstructure calc

---
 assets/subworkflows/espresso/soc_bands.yml | 26 ++++++++++++++++++++++
 assets/workflows/espresso/soc_bands.yml    |  7 ++++++
 2 files changed, 33 insertions(+)
 create mode 100644 assets/subworkflows/espresso/soc_bands.yml
 create mode 100644 assets/workflows/espresso/soc_bands.yml

diff --git a/assets/subworkflows/espresso/soc_bands.yml b/assets/subworkflows/espresso/soc_bands.yml
new file mode 100644
index 0000000..717dcf8
--- /dev/null
+++ b/assets/subworkflows/espresso/soc_bands.yml
@@ -0,0 +1,26 @@
+name: Spin orbit coupling bandstructure
+application:
+  name: espresso
+  version: "7.3"
+method:
+  name: PseudopotentialMethod
+model:
+  name: DFTModel
+units:
+  - config:
+      execName: pw.x
+      flavorName: pw_scf_soc
+      name: pw_scf_soc
+    functions:
+      head: true
+    type: executionBuilder
+  - config:
+      execName: pw.x
+      flavorName: pw_bands_soc
+      name: pw_bands_soc
+    type: executionBuilder
+  - config:
+      execName: bands.x
+      flavorName: bands
+      name: bands
+    type: executionBuilder
diff --git a/assets/workflows/espresso/soc_bands.yml b/assets/workflows/espresso/soc_bands.yml
new file mode 100644
index 0000000..7af7637
--- /dev/null
+++ b/assets/workflows/espresso/soc_bands.yml
@@ -0,0 +1,7 @@
+name: Spin orbit coupling bandstructure - QE
+units:
+- name: soc_bands
+  type: subworkflow
+  config:
+    attributes:
+      name: Spin orbit coupling bandstructure

From 87c397dda7cbec23fbfe72b53f4be298e06d9042 Mon Sep 17 00:00:00 2001
From: Pranab Das <31024886+pranabdas@users.noreply.github.com>
Date: Tue, 20 Aug 2024 19:20:53 +0800
Subject: [PATCH 3/4] SOF-7437: chore ==> renamings

---
 .../{spin_magn_bands.yml => band_structure_magn.yml}       | 0
 .../espresso/{soc_bands.yml => band_structure_soc.yml}     | 0
 assets/workflows/espresso/band_structure_magn.yml          | 7 +++++++
 assets/workflows/espresso/band_structure_soc.yml           | 7 +++++++
 assets/workflows/espresso/soc_bands.yml                    | 7 -------
 assets/workflows/espresso/spin_magn_bands.yml              | 7 -------
 6 files changed, 14 insertions(+), 14 deletions(-)
 rename assets/subworkflows/espresso/{spin_magn_bands.yml => band_structure_magn.yml} (100%)
 rename assets/subworkflows/espresso/{soc_bands.yml => band_structure_soc.yml} (100%)
 create mode 100644 assets/workflows/espresso/band_structure_magn.yml
 create mode 100644 assets/workflows/espresso/band_structure_soc.yml
 delete mode 100644 assets/workflows/espresso/soc_bands.yml
 delete mode 100644 assets/workflows/espresso/spin_magn_bands.yml

diff --git a/assets/subworkflows/espresso/spin_magn_bands.yml b/assets/subworkflows/espresso/band_structure_magn.yml
similarity index 100%
rename from assets/subworkflows/espresso/spin_magn_bands.yml
rename to assets/subworkflows/espresso/band_structure_magn.yml
diff --git a/assets/subworkflows/espresso/soc_bands.yml b/assets/subworkflows/espresso/band_structure_soc.yml
similarity index 100%
rename from assets/subworkflows/espresso/soc_bands.yml
rename to assets/subworkflows/espresso/band_structure_soc.yml
diff --git a/assets/workflows/espresso/band_structure_magn.yml b/assets/workflows/espresso/band_structure_magn.yml
new file mode 100644
index 0000000..ffac804
--- /dev/null
+++ b/assets/workflows/espresso/band_structure_magn.yml
@@ -0,0 +1,7 @@
+name: Bandstructure with spin magnetism - QE
+units:
+- name: band_structure_magn
+  type: subworkflow
+  config:
+    attributes:
+      name: Bandstructure with spin magnetism
diff --git a/assets/workflows/espresso/band_structure_soc.yml b/assets/workflows/espresso/band_structure_soc.yml
new file mode 100644
index 0000000..5010b21
--- /dev/null
+++ b/assets/workflows/espresso/band_structure_soc.yml
@@ -0,0 +1,7 @@
+name: Bandstructure with SOC - QE
+units:
+- name: band_structure_soc
+  type: subworkflow
+  config:
+    attributes:
+      name: Bandstructure with SOC
diff --git a/assets/workflows/espresso/soc_bands.yml b/assets/workflows/espresso/soc_bands.yml
deleted file mode 100644
index 7af7637..0000000
--- a/assets/workflows/espresso/soc_bands.yml
+++ /dev/null
@@ -1,7 +0,0 @@
-name: Spin orbit coupling bandstructure - QE
-units:
-- name: soc_bands
-  type: subworkflow
-  config:
-    attributes:
-      name: Spin orbit coupling bandstructure
diff --git a/assets/workflows/espresso/spin_magn_bands.yml b/assets/workflows/espresso/spin_magn_bands.yml
deleted file mode 100644
index a0c9eca..0000000
--- a/assets/workflows/espresso/spin_magn_bands.yml
+++ /dev/null
@@ -1,7 +0,0 @@
-name: Spin magnetic bandstructure - QE
-units:
-- name: spin_magn_bands
-  type: subworkflow
-  config:
-    attributes:
-      name: Spin magnetic bandstructure

From ba126d25ab3ed38d76ff7929eb02965fb3db6426 Mon Sep 17 00:00:00 2001
From: Pranab Das <31024886+pranabdas@users.noreply.github.com>
Date: Sun, 8 Sep 2024 13:49:37 +0800
Subject: [PATCH 4/4] SOF-7437: add two separate units for spin up and down
 components

---
 assets/subworkflows/espresso/band_structure_magn.yml | 9 +++++++--
 1 file changed, 7 insertions(+), 2 deletions(-)

diff --git a/assets/subworkflows/espresso/band_structure_magn.yml b/assets/subworkflows/espresso/band_structure_magn.yml
index 63df9e6..e1d75e1 100644
--- a/assets/subworkflows/espresso/band_structure_magn.yml
+++ b/assets/subworkflows/espresso/band_structure_magn.yml
@@ -21,6 +21,11 @@ units:
     type: executionBuilder
   - config:
       execName: bands.x
-      flavorName: bands
-      name: bands
+      flavorName: bands_spin_up
+      name: bands_spin_up
+    type: executionBuilder
+  - config:
+      execName: bands.x
+      flavorName: bands_spin_dn
+      name: bands_spin_dn
     type: executionBuilder