fix wfl.map.map docstring

libAtoms · Jan 23, 2025 · 9c5f7be · 9c5f7be
1 parent c1f3bad
commit 9c5f7be
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Showing 2 changed files with 5 additions and 2 deletions.
diff --git a/tests/local_scripts/complete_pytest.tin b/tests/local_scripts/complete_pytest.tin
@@ -1,7 +1,8 @@
 #!/bin/bash
 
 module purge
-module load compiler/gnu python/system python_extras/quippy lapack/mkl
+# module load compiler/gnu python/system python_extras/quippy lapack/mkl
+module load compiler/gnu python/conda python_extras/quippy/_2024-10-21 lapack/mkl
 module load python_extras/torch/cpu
 
 if [ -z "$WFL_PYTEST_EXPYRE_INFO" ]; then
@@ -67,7 +68,7 @@ l=`egrep '^=.*(passed|failed|skipped|xfailed|error).* in ' complete_pytest.tin.o
 echo "summary line $l"
 lp=$( echo $l | sed -E -e 's/ in .*//' -e 's/\s*,\s*/\n/g' )
 
-declare -A expected_n=( ["passed"]="176" ["skipped"]="21" ["warnings"]=823 ["xfailed"]=2 ["xpassed"]=1 )
+declare -A expected_n=( ["passed"]="177" ["skipped"]="21" ["warnings"]=823 ["xfailed"]=2 ["xpassed"]=1 )
 IFS=$'\n'
 t_stat=0
 for out in $lp; do

diff --git a/wfl/map.py b/wfl/map.py
@@ -5,6 +5,8 @@ def _map_autopara_wrappable(atoms, map_func, args=[], kwargs={}):
 
     Parameters
     ----------
+    atoms: list(Atoms)
+        input configurations
     map_func: function(Atoms, *args, **kwargs)
         function to apply
     args: list