From 88af484894efbf5b86cdda6d4ca972d33236c403 Mon Sep 17 00:00:00 2001
From: Sebastiaan Huber <mail@sphuber.net>
Date: Sun, 3 Mar 2024 22:52:33 +0100
Subject: [PATCH] Devops: Exclude CP2K protocol YAML from format hook

The protocol file includes a couple of instances of `ON` and `OFF` that
are intended as literal string values. The formatter strips quotes from
strings without spaces as it is not required in YAML. However, in YAML,
the `ON` and `OFF` values are also aliases for `true` and `false` and so
the formatter standardizes these values to `true` and `false`. The file
is excluded from the formatter for that reason.
---
 .pre-commit-config.yaml                       |  1 +
 .../workflows/relax/cp2k/protocol.yml         | 98 +++++++++----------
 2 files changed, 50 insertions(+), 49 deletions(-)

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index 491bb535..fb7ee95b 100644
--- a/.pre-commit-config.yaml
+++ b/.pre-commit-config.yaml
@@ -31,3 +31,4 @@ repos:
     args: [--autofix]
   - id: pretty-format-yaml
     args: [--autofix]
+    exclude: src/aiida_common_workflows/workflows/relax/cp2k/protocol.yml
diff --git a/src/aiida_common_workflows/workflows/relax/cp2k/protocol.yml b/src/aiida_common_workflows/workflows/relax/cp2k/protocol.yml
index b6241c17..389b6829 100644
--- a/src/aiida_common_workflows/workflows/relax/cp2k/protocol.yml
+++ b/src/aiida_common_workflows/workflows/relax/cp2k/protocol.yml
@@ -53,16 +53,16 @@ moderate:
             NHOMO: 1  # all eigenvalues are dumped anyway
             NLUMO: 1  # specified neigenvalues are dupmed
           MULLIKEN:
-            _: ON
+            _: 'ON'
             ADD_LAST: SYMBOLIC
             EACH:
               CELL_OPT: 0
               GEO_OPT: 0
               MD: 0
           LOWDIN:
-            _: OFF
+            _: 'OFF'
           HIRSHFELD:
-            _: OFF
+            _: 'OFF'
     MOTION:
       PRINT:
         TRAJECTORY:
@@ -78,15 +78,15 @@ moderate:
             GEO_OPT: 1
             MD: 1
         RESTART_HISTORY:
-          _: OFF
+          _: 'OFF'
         CELL:
-          _: OFF
+          _: 'OFF'
         VELOCITIES:
-          _: OFF
+          _: 'OFF'
         FORCES:
-          _: ON
+          _: 'ON'
         STRESS:
-          _: ON
+          _: 'ON'
       GEO_OPT:
         TYPE: MINIMIZATION                     #default: MINIMIZATION
         OPTIMIZER: BFGS                        #default: BFGS
@@ -159,10 +159,10 @@ precise:
               PARAMETRIZATION: ORIG
         PRINT:
           MO:
-            _: OFF
+            _: 'OFF'
             ADD_LAST: SYMBOLIC
-            EIGENVALUES: ON
-            OCCUPATION_NUMBERS: ON
+            EIGENVALUES: 'ON'
+            OCCUPATION_NUMBERS: 'ON'
             NDIGITS: 12
             EACH:
               CELL_OPT: 0
@@ -170,16 +170,16 @@ precise:
               MD: 0
               QS_SCF: 0
           MULLIKEN:
-            _: ON
+            _: 'ON'
             ADD_LAST: SYMBOLIC
             EACH:
               CELL_OPT: 0
               GEO_OPT: 0
               MD: 0
           LOWDIN:
-            _: OFF
+            _: 'OFF'
           HIRSHFELD:
-            _: OFF
+            _: 'OFF'
     MOTION:
       PRINT:
         TRAJECTORY:
@@ -195,15 +195,15 @@ precise:
             GEO_OPT: 1
             MD: 1
         RESTART_HISTORY:
-          _: OFF
+          _: 'OFF'
         CELL:
-          _: OFF
+          _: 'OFF'
         VELOCITIES:
-          _: OFF
+          _: 'OFF'
         FORCES:
-          _: ON
+          _: 'ON'
         STRESS:
-          _: ON
+          _: 'ON'
       GEO_OPT:
         TYPE: MINIMIZATION                     #default: MINIMIZATION
         OPTIMIZER: BFGS                        #default: BFGS
@@ -284,16 +284,16 @@ fast:
             NHOMO: 1  # all eigenvalues are dumped anyway
             NLUMO: 1  # specified neigenvalues are dupmed
           MULLIKEN:
-            _: ON
+            _: 'ON'
             ADD_LAST: SYMBOLIC
             EACH:
               CELL_OPT: 0
               GEO_OPT: 0
               MD: 0
           LOWDIN:
-            _: OFF
+            _: 'OFF'
           HIRSHFELD:
-            _: OFF
+            _: 'OFF'
     MOTION:
       PRINT:
         TRAJECTORY:
@@ -309,15 +309,15 @@ fast:
             GEO_OPT: 1
             MD: 1
         RESTART_HISTORY:
-          _: OFF
+          _: 'OFF'
         CELL:
-          _: OFF
+          _: 'OFF'
         VELOCITIES:
-          _: OFF
+          _: 'OFF'
         FORCES:
-          _: ON
+          _: 'ON'
         STRESS:
-          _: ON
+          _: 'ON'
       GEO_OPT:
         TYPE: MINIMIZATION                     #default: MINIMIZATION
         OPTIMIZER: BFGS                        #default: BFGS
@@ -398,10 +398,10 @@ verification-PBE-v1:
               PARAMETRIZATION: ORIG
         PRINT:
           MO:
-            _: OFF
+            _: 'OFF'
             ADD_LAST: SYMBOLIC
-            EIGENVALUES: ON
-            OCCUPATION_NUMBERS: ON
+            EIGENVALUES: 'ON'
+            OCCUPATION_NUMBERS: 'ON'
             NDIGITS: 12
             EACH:
               CELL_OPT: 0
@@ -409,16 +409,16 @@ verification-PBE-v1:
               MD: 0
               QS_SCF: 0
           MULLIKEN:
-            _: ON
+            _: 'ON'
             ADD_LAST: SYMBOLIC
             EACH:
               CELL_OPT: 0
               GEO_OPT: 0
               MD: 0
           LOWDIN:
-            _: OFF
+            _: 'OFF'
           HIRSHFELD:
-            _: OFF
+            _: 'OFF'
     MOTION:
       PRINT:
         TRAJECTORY:
@@ -434,15 +434,15 @@ verification-PBE-v1:
             GEO_OPT: 1
             MD: 1
         RESTART_HISTORY:
-          _: OFF
+          _: 'OFF'
         CELL:
-          _: OFF
+          _: 'OFF'
         VELOCITIES:
-          _: OFF
+          _: 'OFF'
         FORCES:
-          _: ON
+          _: 'ON'
         STRESS:
-          _: ON
+          _: 'ON'
       GEO_OPT:
         TYPE: MINIMIZATION                     #default: MINIMIZATION
         OPTIMIZER: BFGS                        #default: BFGS
@@ -509,10 +509,10 @@ verification-PBE-v1-sirius:
               _: ''
         PRINT:
           MO:
-            _: OFF
+            _: 'OFF'
             ADD_LAST: SYMBOLIC
-            EIGENVALUES: ON
-            OCCUPATION_NUMBERS: ON
+            EIGENVALUES: 'ON'
+            OCCUPATION_NUMBERS: 'ON'
             NDIGITS: 12
             EACH:
               CELL_OPT: 0
@@ -520,16 +520,16 @@ verification-PBE-v1-sirius:
               MD: 0
               QS_SCF: 0
           MULLIKEN:
-            _: ON
+            _: 'ON'
             ADD_LAST: SYMBOLIC
             EACH:
               CELL_OPT: 0
               GEO_OPT: 0
               MD: 0
           LOWDIN:
-            _: OFF
+            _: 'OFF'
           HIRSHFELD:
-            _: OFF
+            _: 'OFF'
       SUBSYS:
     MOTION:
       PRINT:
@@ -546,15 +546,15 @@ verification-PBE-v1-sirius:
             GEO_OPT: 1
             MD: 1
         RESTART_HISTORY:
-          _: OFF
+          _: 'OFF'
         CELL:
-          _: OFF
+          _: 'OFF'
         VELOCITIES:
-          _: OFF
+          _: 'OFF'
         FORCES:
-          _: ON
+          _: 'ON'
         STRESS:
-          _: ON
+          _: 'ON'
       GEO_OPT:
         TYPE: MINIMIZATION                     #default: MINIMIZATION
         OPTIMIZER: BFGS                        #default: BFGS