Deactivate CP2K example until it can be made to run

lab-cosmo · Mar 25, 2024 · 457446e · 457446e
1 parent 9e4be56
commit 457446e
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Showing 9 changed files with 1 addition and 10 deletions.
diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml
@@ -19,7 +19,7 @@ jobs:
           - roy-gch
           - sample-selection
           - gaas-map
-          - batch-cp2k
+          # - batch-cp2k
 
     steps:
       - uses: actions/checkout@v4

diff --git a/examples/batch-cp2k/.gitignore → deactivated/batch-cp2k/.gitignore b/examples/batch-cp2k/.gitignore → deactivated/batch-cp2k/.gitignore
diff --git a/examples/batch-cp2k/README.rst → deactivated/batch-cp2k/README.rst b/examples/batch-cp2k/README.rst → deactivated/batch-cp2k/README.rst
diff --git a/examples/batch-cp2k/environment.yml → deactivated/batch-cp2k/environment.yml b/examples/batch-cp2k/environment.yml → deactivated/batch-cp2k/environment.yml
diff --git a/examples/batch-cp2k/example.xyz → deactivated/batch-cp2k/example.xyz b/examples/batch-cp2k/example.xyz → deactivated/batch-cp2k/example.xyz
diff --git a/examples/batch-cp2k/reference-trajectory.py → ...ivated/batch-cp2k/reference-trajectory.py b/examples/batch-cp2k/reference-trajectory.py → ...ivated/batch-cp2k/reference-trajectory.py
@@ -27,7 +27,6 @@
 
 import os
 import re
-import shutil
 import subprocess
 from os.path import basename, splitext
 from typing import List, Union
@@ -296,11 +295,6 @@ def mkdir_force(*args, **kwargs) -> None:
 # adjustments. First the name of the executable that has the exact name ``cp2k_shell``.
 # We create a symlink to follow this requirement.
 
-try:
-    os.symlink(shutil.which("cp2k"), "cp2k_shell.ssmp")
-except OSError:
-    pass
-
 # %%
 # Next, we load the input file abd remove ``GLOBAL`` section because from it
 
@@ -326,7 +320,6 @@ def mkdir_force(*args, **kwargs) -> None:
     stress_tensor=False,
     poisson_solver=None,
     print_level=None,
-    command="./cp2k_shell.ssmp --shell",
 )
 
 # %%

diff --git a/examples/batch-cp2k/reftraj_template.cp2k → deactivated/batch-cp2k/reftraj_template.cp2k b/examples/batch-cp2k/reftraj_template.cp2k → deactivated/batch-cp2k/reftraj_template.cp2k
diff --git a/examples/batch-cp2k/run_calcs.sh → deactivated/batch-cp2k/run_calcs.sh b/examples/batch-cp2k/run_calcs.sh → deactivated/batch-cp2k/run_calcs.sh
@@ -5,4 +5,3 @@ for i in $(find ./production/ -mindepth 1 -type d); do
     cp2k -i in.cp2k
     cd -
 done
-
diff --git a/docs/src/index.rst b/docs/src/index.rst
@@ -13,4 +13,3 @@ COSMO Software Cookbook
    examples/lode-linear/lode-linear
    examples/sample-selection/sample-selection
    examples/gaas-map/gaas-map
-   examples/batch-cp2k/reference-trajectory
Original file line number	Diff line number	Diff line change
Expand Up		@@ -5,4 +5,3 @@ for i in $(find ./production/ -mindepth 1 -type d); do
		cp2k -i in.cp2k
		cd -
		done