diff -Nru openmolcas-19.11/debian/changelog openmolcas-19.11/debian/changelog --- openmolcas-19.11/debian/changelog 2020-03-23 06:22:07.000000000 +0000 +++ openmolcas-19.11/debian/changelog 2020-05-18 20:01:21.000000000 +0000 @@ -1,8 +1,35 @@ -openmolcas (19.11-1build1) focal; urgency=medium +openmolcas (19.11-5) unstable; urgency=medium - * No-change rebuild for libgcc-s1 package name change. + * Reuploading from the git repository, the 19.11-4 source package in the + Debian archive has additional changes which makes it FTFBS, Closes: + #960820. - -- Matthias Klose Mon, 23 Mar 2020 07:22:07 +0100 + -- Michael Banck Mon, 18 May 2020 22:01:21 +0200 + +openmolcas (19.11-4) unstable; urgency=medium + + * debian/tests/testsuite.sh: Include test 001, as it failed on the arm64 + debci builder. + + -- Michael Banck Fri, 06 Mar 2020 13:19:44 +0100 + +openmolcas (19.11-3) unstable; urgency=medium + + * debian/tests/testsuite.sh: Dump output/error files if test cases fail. + * debian/openmolcas.install: Install the following additional pymolcas + scripts: find_sources, have_feature, help_basis, help_doc, modulenames.plx, + updatetest.plx and version. + * debian/tests/testsuite.sh: Only run a small subset of tests. + + -- Michael Banck Thu, 05 Mar 2020 22:55:06 +0100 + +openmolcas (19.11-2) unstable; urgency=medium + + * debian/control (Description): Add main capabilities. + * debian/patches/linux_platform_support.patch: New patch, sets PLATFORM to + Linux independent of CPU type. + + -- Michael Banck Wed, 04 Mar 2020 10:02:44 +0100 openmolcas (19.11-1) unstable; urgency=medium diff -Nru openmolcas-19.11/debian/control openmolcas-19.11/debian/control --- openmolcas-19.11/debian/control 2019-12-26 19:09:35.000000000 +0000 +++ openmolcas-19.11/debian/control 2020-03-06 12:21:05.000000000 +0000 @@ -32,6 +32,25 @@ Description: Quantum chemistry software package The key feature of OpenMolcas is the multiconfigurational approach to the electronic structure. + . + It can compute energies, gradients and hessians for the following methods: + * Hartree-Fock SCF (HF) + * Complete active space SCF (CASSCF) + . + It can compute energies and gradients for the following methods: + * Hartree-Fock (HF) + * Density-Functional Theory (DFT) + * Second-order Moeller-Plesset perturbation theory (MP2) + * Complete and restricted active space SCF (CASSCF/RASSCF) + . + Additionally, it can compute energies for the following methods: + * Closed shell Moeller-Plesset perturbation theory (MP2) + * Complete active space second order perturbation theory (CASPT2) + * Coupled-cluster singles doubles (CCSD), optionally wihth + Cholesky-Decomposition (CD)/Resolution-of-the Identity (RI) + * CD/RI Coupled-cluster singles doubles with perturbative + triples (CCSD(T)) + * Density Matrix Renormalization Group SCF (DMRG-SCF) Package: openmolcas-data Architecture: all diff -Nru openmolcas-19.11/debian/openmolcas.install openmolcas-19.11/debian/openmolcas.install --- openmolcas-19.11/debian/openmolcas.install 2019-12-08 18:31:54.000000000 +0000 +++ openmolcas-19.11/debian/openmolcas.install 2020-03-05 21:22:41.000000000 +0000 @@ -1,4 +1,11 @@ sbin/chkunprint.plx /usr/lib/openmolcas +sbin/find_sources /usr/lib/openmolcas +sbin/have_feature /usr/lib/openmolcas +sbin/help_basis /usr/lib/openmolcas +sbin/help_doc /usr/lib/openmolcas +sbin/modulenames.plx /usr/lib/openmolcas +sbin/updatetest.plx /usr/lib/openmolcas sbin/verify /usr/lib/openmolcas +sbin/version /usr/lib/openmolcas usr/lib/openmolcas/* /usr/lib/openmolcas usr/bin/pymolcas /usr/bin diff -Nru openmolcas-19.11/debian/patches/linux_platform_support.patch openmolcas-19.11/debian/patches/linux_platform_support.patch --- openmolcas-19.11/debian/patches/linux_platform_support.patch 1970-01-01 00:00:00.000000000 +0000 +++ openmolcas-19.11/debian/patches/linux_platform_support.patch 2020-03-04 09:00:32.000000000 +0000 @@ -0,0 +1,21 @@ +--- ./CMakeLists.txt.orig 2020-03-04 09:59:54.849701019 +0100 ++++ ./CMakeLists.txt 2020-03-04 10:00:22.881684404 +0100 +@@ -556,17 +556,7 @@ + # platform settings + if (${CMAKE_SYSTEM_NAME} STREQUAL "Linux") + add_definitions (-D_LINUX_) +- if ((${CMAKE_SYSTEM_PROCESSOR} STREQUAL "x86") OR +- (${CMAKE_SYSTEM_PROCESSOR} STREQUAL "i686")) +- set (PLATFORM "LINUX") +- elseif (${CMAKE_SYSTEM_PROCESSOR} STREQUAL "x86_64") +- set (PLATFORM "LINUX64") +- elseif (${CMAKE_SYSTEM_PROCESSOR} STREQUAL "ia64") +- set (PLATFORM "LINUX64_IA") +- elseif ((${CMAKE_SYSTEM_PROCESSOR} STREQUAL "ppc_64") OR +- (${CMAKE_SYSTEM_PROCESSOR} STREQUAL "ppc64le")) +- set (PLATFORM "PPC64") +- endif () ++ set (PLATFORM "LINUX") + elseif (${CMAKE_SYSTEM_NAME} STREQUAL "Darwin") + add_definitions (-D_LINUX_ -D_DARWIN_) + set (CMAKE_MACOSX_RPATH 0) diff -Nru openmolcas-19.11/debian/patches/series openmolcas-19.11/debian/patches/series --- openmolcas-19.11/debian/patches/series 2019-12-10 22:03:13.000000000 +0000 +++ openmolcas-19.11/debian/patches/series 2020-03-06 07:12:35.000000000 +0000 @@ -5,3 +5,4 @@ openblas_hardcode_includedir.patch cisandbox_compilation_fixes.patch fix_doc_build.patch +linux_platform_support.patch diff -Nru openmolcas-19.11/debian/tests/testsuite.sh openmolcas-19.11/debian/tests/testsuite.sh --- openmolcas-19.11/debian/tests/testsuite.sh 2019-01-04 08:54:50.000000000 +0000 +++ openmolcas-19.11/debian/tests/testsuite.sh 2020-05-18 19:51:51.000000000 +0000 @@ -1,3 +1,12 @@ #!/bin/bash -cd .. && pymolcas verify .basic --status +cd .. && pymolcas verify standard:000-002,004-006,009-012,014-016,019,023,025,026,028,029 --status +if [ $? != 0 ]; then + for i in $(basename `cat failed/list` | sed s/.input//); do + echo "----> $i.err:" + cat failed/*_$i.err + echo "----> $i.out:" + tail -50 failed/*_$i.out + done + exit 1 +fi