Andreas Tille pushed to branch master at Debian Med / king-probe
Commits: c37c8dba by Andreas Tille at 2021-10-06T16:40:24+02:00 Fix autopkgtest to reflect the result of using the proper radius for C=O carbonyl atoms - - - - - 8a4396a1 by Andreas Tille at 2021-10-06T16:41:13+02:00 Upload to unstable - - - - - 2 changed files: - debian/changelog - debian/tests/run-unit-test Changes: ===================================== debian/changelog ===================================== @@ -1,3 +1,10 @@ +king-probe (02.18-2) unstable; urgency=medium + + * Fix autopkgtest to reflect the result of using the proper radius for + C=O carbonyl atoms (see https://github.com/rlabduke/probe/issues/9) + + -- Andreas Tille <[email protected]> Wed, 06 Oct 2021 16:40:30 +0200 + king-probe (02.18-1) unstable; urgency=medium * Upstream is now using release tags - adapt watch file ===================================== debian/tests/run-unit-test ===================================== @@ -19,10 +19,13 @@ cd "${AUTOPKGTEST_TMP}" gunzip -r * cd data +# For change of results see here: https://github.com/rlabduke/probe/issues/9 + +set -x echo -e "\e[93m\e[1mTest 1\e[0m" king-probe 6ins.pdb1 >> 6ins.kin tail +2 6ins.kin > 6ins.kin.head -echo "2e8e38fca908f21e53f47bd3a9411219 6ins.kin.head" > checksum +echo "e6f6d229b1a5d3a73fcb841dd26a1096 6ins.kin.head" > checksum md5sum --check checksum echo -e "\e[92m\e[1mPassed\e[0m" echo @@ -30,7 +33,7 @@ echo echo -e "\e[93m\e[1mTest 2\e[0m" king-probe -count -self all 6ins.pdb1 > 6ins.dotinfo.table tail +2 6ins.dotinfo.table > 6ins.dotinfo.table.head -echo "23e6de91706f44a691ab0571ea50bcbb 6ins.dotinfo.table.head" > checksum +echo "173ae675328752a3e2d6ac693c5870cf 6ins.dotinfo.table.head" > checksum md5sum --check checksum echo -e "\e[92m\e[1mPassed\e[0m" echo @@ -38,7 +41,7 @@ echo echo -e "\e[93m\e[1mTest 3\e[0m" king-probe -unformated -self "all" 6ins.pdb1 > 6ins.rawinfo.table tail +2 6ins.rawinfo.table > 6ins.rawinfo.table.head -echo "2a063119f359eb3ac5728788b372c8db 6ins.rawinfo.table.head" > checksum +echo "40815736c8cd023fd1a2854d9e66e3d9 6ins.rawinfo.table.head" > checksum md5sum --check checksum echo -e "\e[92m\e[1mPassed\e[0m" echo @@ -46,7 +49,7 @@ echo echo -e "\e[93m\e[1mTest 4\e[0m" king-probe -out all 6ins.pdb1 >> 6ins.surfacedots.kin tail +2 6ins.surfacedots.kin > 6ins.surfacedots.kin.head -echo "bcea879aa884d7686e5213a9e9c935b4 6ins.surfacedots.kin.head" > checksum +echo "1aff859a65fc961274f6db4ea499ca25 6ins.surfacedots.kin.head" > checksum md5sum --check checksum echo -e "\e[92m\e[1mPassed\e[0m" echo @@ -54,7 +57,7 @@ echo echo -e "\e[93m\e[1mTest 5\e[0m" king-probe -both chainE chainF 6ins.pdb1 >> 6insEF.kin tail +2 6insEF.kin > 6insEF.kin.head -echo "29f07cd1e66b932f66db395264a6160a 6insEF.kin.head" > checksum +echo "42433d0201ba33d134be0a312930ca20 6insEF.kin.head" > checksum md5sum --check checksum echo -e "\e[92m\e[1mPassed\e[0m" echo @@ -62,7 +65,7 @@ echo echo -e "\e[93m\e[1mTest 6\e[0m" king-probe -once all all 6ins.pdb1 1zni.pdb1 >> 6ins_1zni.kin tail +2 6ins_1zni.kin > 6ins_1zni.kin.head -echo "b14361cd9e8fe621e74174bc24042adb 6ins_1zni.kin.head" > checksum +echo "e3cacbc705b23c3acfb233c5f19c8e58 6ins_1zni.kin.head" > checksum md5sum --check checksum echo -e "\e[92m\e[1mPassed\e[0m" echo View it on GitLab: https://salsa.debian.org/med-team/king-probe/-/compare/429b9ff70c0d74dacb87585ae53310332b1edb65...8a4396a191eae197f387e007c4c8355a73b70c46 -- View it on GitLab: https://salsa.debian.org/med-team/king-probe/-/compare/429b9ff70c0d74dacb87585ae53310332b1edb65...8a4396a191eae197f387e007c4c8355a73b70c46 You're receiving this email because of your account on salsa.debian.org.
_______________________________________________ debian-med-commit mailing list [email protected] https://alioth-lists.debian.net/cgi-bin/mailman/listinfo/debian-med-commit
