From c98550cd5baf619fbf9306adfae81af73f25c990 Mon Sep 17 00:00:00 2001 From: Andrew Jewett Date: Sun, 5 Feb 2023 20:40:05 -0800 Subject: [PATCH] fixed a bug in cleanup_moltemplate.sh. Credit to github user PhnRvTjN for the solution! --- moltemplate/scripts/cleanup_moltemplate.sh | 5 +++-- moltemplate/scripts/moltemplate.sh | 4 ++-- setup.py | 4 ++-- 3 files changed, 7 insertions(+), 6 deletions(-) diff --git a/moltemplate/scripts/cleanup_moltemplate.sh b/moltemplate/scripts/cleanup_moltemplate.sh index 2f1550b..8637cff 100755 --- a/moltemplate/scripts/cleanup_moltemplate.sh +++ b/moltemplate/scripts/cleanup_moltemplate.sh @@ -54,7 +54,8 @@ fi # Determine the directory in which the python scripts are located. # (such as ltemplify.py). It could either be the directory where the script # file is located, OR it could be the parent of this directory. -PY_SCR_DIR=`dirname "$0"` +SH_SCR_DIR=`dirname "$0"` +PY_SCR_DIR=$SH_SCR_DIR if [ ! -s "${PY_SCR_DIR}/ltemplify.py" ]; then PY_SCR_DIR="$PY_SCR_DIR/.." fi @@ -223,7 +224,7 @@ cd new_lt_file_TMP # Now, run moltemplate on this new .LT file. # Interpret the "${BASE_NAME}.lt literally. Don't check for duplicates("-overlay...") - if ! "${PY_SCR_DIR}/scripts/moltemplate.sh" "${BASE_NAME}.lt" \ + if ! "${SH_SCR_DIR}/moltemplate.sh" "${BASE_NAME}.lt" \ -overlay-bonds -overlay-angles \ -overlay-dihedrals -overlay-impropers; then echo "ERROR: cleanup_moltemplate.sh: unable to convert the simplified LT file to LAMMPS files" >&2 diff --git a/moltemplate/scripts/moltemplate.sh b/moltemplate/scripts/moltemplate.sh index 7054fb6..b12533b 100755 --- a/moltemplate/scripts/moltemplate.sh +++ b/moltemplate/scripts/moltemplate.sh @@ -6,8 +6,8 @@ # Copyright (c) 2013 G_PROGRAM_NAME="moltemplate.sh" -G_VERSION="2.20.18" -G_DATE="2022-12-24" +G_VERSION="2.20.19" +G_DATE="2022-2-06" echo "${G_PROGRAM_NAME} v${G_VERSION} ${G_DATE}" >&2 echo "" >&2 diff --git a/setup.py b/setup.py index 47c411d..02554db 100644 --- a/setup.py +++ b/setup.py @@ -45,9 +45,9 @@ url='https://github.com/jewettaij/moltemplate', - download_url='https://github.com/jewettaij/moltemplate/archive/v2.20.18.zip', + download_url='https://github.com/jewettaij/moltemplate/archive/v2.20.19.zip', - version='2.20.18', + version='2.20.19', keywords=['simulation', 'LAMMPS', 'molecule editor', 'molecule builder', 'ESPResSo'],