Edit TODOs

csc-training · Apr 24, 2023 · 7ab5988 · 7ab5988
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diff --git a/hybrid/README.md b/hybrid/README.md
@@ -9,9 +9,16 @@ at the PBE level using the hybrid PBE0 functional.
 ## Task 3.1 – Fixing the input files and submitting the calculation
 
 1. Move to the `sscc-qc-inter/hybrid/` directory and edit the input files:
-   * We will now only run single-point energy calculations, so `RUN_TYPE` should
-     be `ENERGY`
    * PBE0 replaces 25% of the PBE exchange with exact HF exchange
+   * To run all images efficiently at the same time, we will use the `FARMING`
+     program of CP2K
+      * The farming method is actually used "under the hood" also in the NEB and
+        normal mode calculations
+      * The input files `hybrid-*.inp` for each image are specified in the master
+        `farming.inp` input. We again request one Mahti node so each image will be
+        allocated 16 cores.
+      * The sub-jobs are just single-point energy calculations, so `RUN_TYPE` should
+        be `ENERGY`
 
    ```bash
    $ cd ../hybrid
@@ -20,14 +27,7 @@ at the PBE level using the hybrid PBE0 functional.
    $ grep TODO *.in*  # fix all matches
    ```
 
-2. To run all images efficiently at the same time, we will use the `FARMING`
-   program of CP2K
-   * The farming method is actually used "under the hood" also in the NEB and
-     normal mode calculations
-   * The input files `hybrid-*.inp` for each image are now specified in the master
-     `farming.inp` input. We again request one Mahti node so each image will be
-     allocated 16 cores.
-3. Submit the job as usual with `sbatch cp2k.sh`.
+2. Submit the job as usual with `sbatch cp2k.sh`.
 
 ## Task 3.2 – Analysis
 

diff --git a/hybrid/dft.inc b/hybrid/dft.inc
@@ -30,7 +30,7 @@
   &XC
     &XC_FUNCTIONAL
       &PBE
-        SCALE_X 0.75                    ! Include 75% PBE exchange
+        SCALE_X TODO                    ! Include 75% PBE exchange
         SCALE_C 1.0                     ! Include 100% PBE correlation
       &END PBE
     &END XC_FUNCTIONAL

diff --git a/hybrid/farming.inp b/hybrid/farming.inp
@@ -4,7 +4,7 @@
   RUN_TYPE NONE                         ! Farming master inputs should have RUN_TYPE NONE
 &END GLOBAL
 &FARMING
-  NGROUPS 8                             ! How many task groups to run simultaneously
+  NGROUPS TODO                          ! How many subjobs to run simultaneously
   &JOB                                  ! Input files for each subjob follows here
     INPUT_FILE_NAME hybrid-1.inp
   &END JOB

diff --git a/hybrid/hybrid-7.inp b/hybrid/hybrid-7.inp
@@ -3,7 +3,7 @@
 
 &GLOBAL
   PROJECT enol-hybrid-7                         ! Project name, gets prepended to all output files
-  RUN_TYPE TODO                                 ! Type of calculation
+  RUN_TYPE ENERGY                               ! Type of calculation
   PRINT_LEVEL LOW                               ! Low verbosity
 &END GLOBAL