From 9c5f7bed68edf48923e184f9f48bc7e32539f5cd Mon Sep 17 00:00:00 2001 From: Noam Bernstein Date: Thu, 23 Jan 2025 17:17:12 -0500 Subject: [PATCH] fix wfl.map.map docstring --- tests/local_scripts/complete_pytest.tin | 5 +++-- wfl/map.py | 2 ++ 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/tests/local_scripts/complete_pytest.tin b/tests/local_scripts/complete_pytest.tin index 4d50dc7b..07e61e9b 100755 --- 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 index 7bc61487..480e03f0 100644 --- 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