StartDate: 2019-04-20 11:12:03+00:00 CpuId: Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm Trying to pull image cp2k-toolchain... success :-) Trying to pull image cp2k-aiida... success :-) #################### Running Image cp2k-aiida #################### ========== Fetching Git Commit ========== From https://github.com/cp2k/cp2k * branch 9b854928f9428404e08014e66c830cb9ebc75b77 -> FETCH_HEAD HEAD is now at 9b85492 Docker: Simplify ci_entrypoint.sh after CI refactoring CommitSHA: 9b854928f9428404e08014e66c830cb9ebc75b77 CommitTime: 2019-04-19 21:35:02 +0200 CommitAuthor: Ole Schütt CommitSubject: Docker: Simplify ci_entrypoint.sh after CI refactoring ========== Running Test ========== ========== Compiling CP2K ========== Discovering programs ... make -C /workspace/cp2k/exts/dbcsr \ INCLUDEMAKE=/workspace/cp2k/arch/local.pdbg \ LIBDIR=/workspace/cp2k/lib/local/pdbg/exts/dbcsr \ OBJDIR=/workspace/cp2k/obj/local/pdbg/exts/dbcsr \ FYPPEXE=/workspace/cp2k/tools/build_utils/fypp Removing stale archives for pdbg ... Resolving dependencies for pdbg ... Removing stale archives ... Resolving dependencies ... Updating archive /workspace/cp2k/lib/local/pdbg/exts/dbcsr/libdbcsr.a ar: creating /workspace/cp2k/lib/local/pdbg/exts/dbcsr/libdbcsr.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kgrid.a Updating archive /workspace/cp2k/lib/local/pdbg/libdbcsrx.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2khfxbase.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kmpiwrap.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kbase.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kgrid.a ar: creating /workspace/cp2k/lib/local/pdbg/libdbcsrx.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2khfxbase.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kmpiwrap.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kbase.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kfft.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kfft.a Updating archive /workspace/cp2k/lib/local/pdbg/libdbcsrarnoldi.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kminimax.a ar: creating /workspace/cp2k/lib/local/pdbg/libdbcsrarnoldi.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kminimax.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kcommon.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kcommon.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kshg_int.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kinput.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kfm.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kshg_int.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kinput.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kfm.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kao.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2keri_mme.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2keri_mme.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kao.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2ksubsys.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kxc.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kpw.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2ksubsys.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kxc.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kpw.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kthermostat.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kthermostat.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kemd.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kemd.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kmain.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kmain.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2ktmc.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2ktmc.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kswarm.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kswarm.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kmc.a /workspace/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /workspace/cp2k/src/start/cp2k.F cp2k.F90 Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kmotion.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kmc.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kstart.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kmotion.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kstart.a mpif90 -c -march=native -fno-omit-frame-pointer -g -O1 -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa-2017.05.003/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/parmetis-4.0.3/include' -I'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/include' -I'/opt/cp2k-toolchain/install/pexsi-0.10.2/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -fsanitize=leak -fcheck=all -ffpe-trap=invalid,zero,overflow -finit-derived -finit-real=snan -finit-integer=-42 -Werror=realloc-lhs-all -finline-matmul-limit=0 -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__ELPA=201705 -D__LIBPEXSI -D__QUIP -D__SPGLIB -D__JSON -D__HAS_IEEE_EXCEPTIONS -D__CHECK_DIAG -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat Apr 20 11:14:11 UTC 2019\"" -D__COMPILE_HOST="\"5570c65c2037\"" -D__COMPILE_REVISION="\"git:9b85492\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -D__SHORT_FILE__="\"start/cp2k.F\"" -I'/workspace/cp2k/src/start/' -I'/workspace/cp2k/obj/local/pdbg/exts/dbcsr' cp2k.F90 mpif90 -march=native -fno-omit-frame-pointer -g -O1 -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa-2017.05.003/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/parmetis-4.0.3/include' -I'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/include' -I'/opt/cp2k-toolchain/install/pexsi-0.10.2/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -fsanitize=leak -fcheck=all -ffpe-trap=invalid,zero,overflow -finit-derived -finit-real=snan -finit-integer=-42 -Werror=realloc-lhs-all -finline-matmul-limit=0 -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__ELPA=201705 -D__LIBPEXSI -D__QUIP -D__SPGLIB -D__JSON -D__HAS_IEEE_EXCEPTIONS -D__CHECK_DIAG -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat Apr 20 11:14:11 UTC 2019\"" -D__COMPILE_HOST="\"5570c65c2037\"" -D__COMPILE_REVISION="\"git:9b85492\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.3/lib' -L'/opt/cp2k-toolchain/install/lapack-3.8.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/lapack-3.8.0/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-1.1.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libint-1.1.6/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.10.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.10.0/lib' -L'/opt/cp2k-toolchain/install/scalapack-2.0.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.0.2/lib' -L'/opt/cp2k-toolchain/install/elpa-2017.05.003/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2017.05.003/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/parmetis-4.0.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/parmetis-4.0.3/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-5.1.2/lib' -L'/opt/cp2k-toolchain/install/pexsi-0.10.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-0.10.2/lib' -L'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -L'/opt/cp2k-toolchain/install/gsl-2.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.5/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -L'/opt/cp2k-toolchain/install/json_fortran-7.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/json_fortran-7.0.0/lib' -L/workspace/cp2k/lib/local/pdbg -o /workspace/cp2k/exe/local/cp2k.pdbg cp2k.o -lcp2kstart -lcp2kmc -lcp2kswarm -lcp2kmotion -lcp2kthermostat -lcp2kemd -lcp2ktmc -lcp2kmain -lcp2kgrid -ldbcsrarnoldi -ldbcsrx -lcp2kshg_int -lcp2keri_mme -lcp2kminimax -lcp2khfxbase -lcp2ksubsys -lcp2kxc -lcp2kao -lcp2kinput -lcp2kpw -lcp2kfft -lcp2kfm -lcp2kcommon -lcp2kmpiwrap -lcp2kbase -L/workspace/cp2k/lib/local/pdbg/exts/dbcsr -ldbcsr -ljsonfortran -lsymspg -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -Wl,-Bstatic -lderiv -lint -Wl,-Bdynamic -lfftw3_mpi -lfftw3 -lmpi -lmpicxx -llapack -lblas -lstdc++ ========== Installing CP2K ========== ========== Installing AiiDA-CP2K plugin ========== Cloning into 'aiida-cp2k'... Processing ./aiida-cp2k Collecting aiida-core==1.0.0b1 (from aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/34/70/95d7ec5f7a30417e69b517e656e2ecb772159a805b3f2bdcebca2de9a116/aiida_core-1.0.0b1-py2-none-any.whl (1.5MB) Requirement already satisfied: ase in /usr/local/lib/python2.7/dist-packages (from aiida-cp2k==1.0.0b1) Collecting pre-commit==1.14.4 (from aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/8f/77/017fd5ae77f999f63d0e524ad16dc732160de37d22786965b5f8b12d800e/pre_commit-1.14.4-py2.py3-none-any.whl (151kB) Collecting prospector==1.1.5 (from aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/2c/e6/537c136f03f6821cac5835b24733fff28ca72109b0b48eac399b6b4c0a13/prospector-1.1.5.tar.gz (54kB) Collecting yapf==0.26.0 (from aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/f7/b6/266774a11dc81539dcf3b5117cd7a3c1c2b11a47853940b7f0803cf389b2/yapf-0.26.0-py2.py3-none-any.whl (176kB) Collecting pylint==1.9.4 (from aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/59/65/adcffa71fe942313c4d9e9284565d9a9e67798f4771f464e1d5dd58fea88/pylint-1.9.4-py2.py3-none-any.whl (689kB) Collecting python-dateutil==2.8.0 (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/41/17/c62faccbfbd163c7f57f3844689e3a78bae1f403648a6afb1d0866d87fbb/python_dateutil-2.8.0-py2.py3-none-any.whl (226kB) Collecting mock==2.0.0 (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/e6/35/f187bdf23be87092bd0f1200d43d23076cee4d0dec109f195173fd3ebc79/mock-2.0.0-py2.py3-none-any.whl (56kB) Collecting django==1.11.20 (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/8e/1f/20bbc601c442d02cc8d9b25a399a18ef573077e3350acdf5da3743ff7da1/Django-1.11.20-py2.py3-none-any.whl (6.9MB) Requirement already satisfied: python-mimeparse==1.6.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Collecting tabulate==0.8.3 (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/c2/fd/202954b3f0eb896c53b7b6f07390851b1fd2ca84aa95880d7ae4f434c4ac/tabulate-0.8.3.tar.gz (46kB) Requirement already satisfied: ecdsa==0.13 in /usr/local/lib/python2.7/dist-packages (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: meld3==1.0.2 in /usr/local/lib/python2.7/dist-packages (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Collecting click-plugins==1.0.4 (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/95/dd/fef84cf1678418f241ef542c0288bdf215bdd3e35f1fe03dc5223a2e80ba/click_plugins-1.0.4-py2.py3-none-any.whl Collecting pika==1.0.0b1 (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/c2/1c/d5066537bfd553174602b3635e0b485a22dbc9404c9e5c492a9892380571/pika-1.0.0b1-py2.py3-none-any.whl (148kB) Collecting click-completion==0.5.0 (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/67/34/7e9e049b8cbcc19908eab0842a8ee0285cca44e96b4ddb7d326aecb282ed/click-completion-0.5.0.tar.gz Requirement already satisfied: paramiko==2.4.2 in /usr/local/lib/python2.7/dist-packages (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: ipython<6.0,>=4.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: singledispatch>=3.4.0.3; python_version < "3.5" in /usr/local/lib/python2.7/dist-packages (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Collecting uritools==2.2.0 (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/8c/5d/ef3cd3c40b4b97f0cb50cee8e4c5a8a4abc30953e1c7ce7e0d25cb2534c3/uritools-2.2.0-py2.py3-none-any.whl Collecting six==1.12.0 (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/73/fb/00a976f728d0d1fecfe898238ce23f502a721c0ac0ecfedb80e0d88c64e9/six-1.12.0-py2.py3-none-any.whl Requirement already satisfied: chainmap; python_version < "3.5" in /usr/local/lib/python2.7/dist-packages (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Collecting circus==0.15.0 (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/7a/36/ab15f878694e7f1a81d3fb60bbfa4d39760367becff4f8d1f4a7953196fb/circus-0.15.0-py2-none-any.whl (192kB) Requirement already satisfied: tzlocal==1.5.1 in /usr/local/lib/python2.7/dist-packages (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Collecting aldjemy==0.9.1 (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/dc/86/093507c96296f1d4f55aeb1f24571a96296cf2b3532049a9b3bf6dfd8270/aldjemy-0.9.1.tar.gz Collecting SQLAlchemy-Utils==0.33.11 (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/fe/8b/a68f81076e9a2729675253228f43986914f0510078c86f14f6cd51dd3f01/SQLAlchemy-Utils-0.33.11.tar.gz (128kB) Requirement already satisfied: ujson==1.35 in /usr/local/lib/python2.7/dist-packages (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Collecting kiwipy[rmq]==0.4.2 (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/fd/84/3cd94934bdc71b6b21c10adc05c31e94cad2720ac27ff271eddd52fbf654/kiwipy-0.4.2-py2.py3-none-any.whl Requirement already satisfied: anyjson==0.3.3 in /usr/local/lib/python2.7/dist-packages (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: click==7.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Collecting numpy==1.16.1 (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/e0/b5/63b79fe426433fa1cd110eb04a94ec0c6967e56e5f57c98caf455a5fb6e2/numpy-1.16.1-cp27-cp27mu-manylinux1_x86_64.whl (17.0MB) Requirement already satisfied: pathlib2; python_version < "3.5" in /usr/local/lib/python2.7/dist-packages (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Collecting SQLAlchemy==1.2.18 (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/21/ed/7eb53305b43ca51774a458d7c292f3bc7664d7a9bbb5bac4149fa34756b9/SQLAlchemy-1.2.18.tar.gz (5.7MB) Requirement already satisfied: enum34==1.1.6; python_version < "3.5" in /usr/local/lib/python2.7/dist-packages (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: passlib==1.7.1 in /usr/local/lib/python2.7/dist-packages (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Collecting psutil==5.5.1 (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/c7/01/7c30b247cdc5ba29623faa5c8cf1f1bbf7e041783c340414b0ed7e067c64/psutil-5.5.1.tar.gz (426kB) Collecting simplejson==3.16.0 (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/e3/24/c35fb1c1c315fc0fffe61ea00d3f88e85469004713dab488dee4f35b0aff/simplejson-3.16.0.tar.gz (81kB) Collecting tornado<5.0 (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/e3/7b/e29ab3d51c8df66922fea216e2bddfcb6430fb29620e5165b16a216e0d3c/tornado-4.5.3.tar.gz (484kB) Requirement already satisfied: reentry==1.2.2 in /usr/local/lib/python2.7/dist-packages (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Collecting PyYAML==3.13 (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/9e/a3/1d13970c3f36777c583f136c136f804d70f500168edc1edea6daa7200769/PyYAML-3.13.tar.gz (270kB) Collecting alembic==1.0.7 (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/a4/06/f1ae8393463c26f3dafa21eebac611088da02a26e1f1e23bd75fee2dbffe/alembic-1.0.7.tar.gz (1.0MB) Requirement already satisfied: typing==3.6.6; python_version < "3.5" in /usr/local/lib/python2.7/dist-packages (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: ete3==3.1.1 in /usr/local/lib/python2.7/dist-packages (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Collecting plumpy==0.12.1 (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/5e/54/e81c42878227fe7bf3311a31c7541bfdb2981a74dd6c7ee22b5212400c55/plumpy-0.12.1-py2.py3-none-any.whl (54kB) Collecting psycopg2==2.7.6 (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/e3/62/6633cdcd06354942ee69af8ff97c93fc01de38147569f4b37a9c1cdec8b4/psycopg2-2.7.6-cp27-cp27mu-manylinux1_x86_64.whl (2.7MB) Collecting pyblake2==1.1.2; python_version < "3.6" (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/a6/ea/559658f48713567276cabe1344a9ef918adcb34a9da417dbf0a2f7477d8e/pyblake2-1.1.2.tar.gz (126kB) Collecting pytz==2018.9 (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/61/28/1d3920e4d1d50b19bc5d24398a7cd85cc7b9a75a490570d5a30c57622d34/pytz-2018.9-py2.py3-none-any.whl (510kB) Collecting click-spinner==0.1.8 (from aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/4d/c4/e4cc6595266021b549f774a20329188e68b63f06896eba94c1c952027c6e/click-spinner-0.1.8.tar.gz Requirement already satisfied: scipy in /usr/local/lib/python2.7/dist-packages (from ase->aiida-cp2k==1.0.0b1) Requirement already satisfied: flask in /usr/local/lib/python2.7/dist-packages (from ase->aiida-cp2k==1.0.0b1) Requirement already satisfied: matplotlib in /usr/local/lib/python2.7/dist-packages (from ase->aiida-cp2k==1.0.0b1) Collecting aspy.yaml (from pre-commit==1.14.4->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/c0/15/8f38955cbd3bf2f1bfbf7bec2a22517cdd098aa8eee60dafe49b2f7fd405/aspy.yaml-1.2.0-py2.py3-none-any.whl Collecting virtualenv>=15.2 (from pre-commit==1.14.4->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/33/5d/314c760d4204f64e4a968275182b7751bd5c3249094757b39ba987dcfb5a/virtualenv-16.4.3-py2.py3-none-any.whl (2.0MB) Collecting importlib-resources; python_version < "3.7" (from pre-commit==1.14.4->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/2f/f7/b4aa02cdd3ee7ebba375969d77c00826aa15c5db84247d23c89522dccbfa/importlib_resources-1.0.2-py2.py3-none-any.whl Collecting toml (from pre-commit==1.14.4->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/a2/12/ced7105d2de62fa7c8fb5fce92cc4ce66b57c95fb875e9318dba7f8c5db0/toml-0.10.0-py2.py3-none-any.whl Collecting cfgv>=1.4.0 (from pre-commit==1.14.4->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/e7/38/75270ab931b1a0a14a57c7f5120e1742fc531b136c2f1ed84c7f6e64565f/cfgv-1.6.0-py2.py3-none-any.whl Requirement already satisfied: futures; python_version < "3.2" in /usr/local/lib/python2.7/dist-packages (from pre-commit==1.14.4->aiida-cp2k==1.0.0b1) Collecting identify>=1.0.0 (from pre-commit==1.14.4->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/c9/b9/aeee0eefd45e1fbf26b5fbf8c6b2a0476a02f75cf6897f2d38fb78ebe3a2/identify-1.4.1-py2.py3-none-any.whl (97kB) Collecting nodeenv>=0.11.1 (from pre-commit==1.14.4->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/00/6e/ed417bd1ed417ab3feada52d0c89ab0ed87d150f91590badf84273e047c9/nodeenv-1.3.3.tar.gz Collecting importlib-metadata (from pre-commit==1.14.4->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/58/64/1ce5a6427b9152ef71c14db9e54e74f6f11e8411995bda41979abab817b1/importlib_metadata-0.9-py2.py3-none-any.whl Collecting dodgy>=0.1.9 (from prospector==1.1.5->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/6a/ab/752d8ec6b21dfaa9e24e93976b0ef922fca990e80d88627c0dd8eed38f63/dodgy-0.1.9.tar.gz Requirement already satisfied: mccabe>=0.5.0 in /usr/local/lib/python2.7/dist-packages (from prospector==1.1.5->aiida-cp2k==1.0.0b1) Collecting pep8-naming<=0.4.1,>=0.3.3 (from prospector==1.1.5->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/01/81/1bfdc498b7b24661f64502c99adeb7c4c8d86d61eba0e110dbadc5bf1142/pep8_naming-0.4.1-py2.py3-none-any.whl Collecting pycodestyle<=2.4.0,>=2.0.0 (from prospector==1.1.5->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/e5/c6/ce130213489969aa58610042dff1d908c25c731c9575af6935c2dfad03aa/pycodestyle-2.4.0-py2.py3-none-any.whl (62kB) Collecting pydocstyle>=2.0.0 (from prospector==1.1.5->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/89/a0/84d912e2c14f07a65a9207145d69a8bf2e54ea1e81f727042a94febb386c/pydocstyle-3.0.0-py2-none-any.whl Collecting pyflakes<2.0.0,>=0.8.1 (from prospector==1.1.5->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/d7/40/733bcc64da3161ae4122c11e88269f276358ca29335468005cb0ee538665/pyflakes-1.6.0-py2.py3-none-any.whl (227kB) Collecting pylint-plugin-utils>=0.2.6 (from prospector==1.1.5->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/71/07/b4f654b1182fd668cdb715dfd6fd5ae2d66264e5b810ec61bdb99aa675c5/pylint-plugin-utils-0.5.tar.gz Collecting requirements-detector>=0.6 (from prospector==1.1.5->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/3a/99/fb4251c8a71e9e58fadfc21a71ce9a77b41684c58ea0f8d4ac7895370a96/requirements-detector-0.6.tar.gz Collecting setoptconf>=0.2.0 (from prospector==1.1.5->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/6b/5a/9186be8db0804d808a5a82a9b7e47e6260832a5e5b5ec531a1de9dd49076/setoptconf-0.2.0.tar.gz Collecting isort>=4.2.5 (from pylint==1.9.4->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/d3/57/2c79076db3c2aa9fc482628b8e70a9f6f2b4cb4b276636645b7080ac26ae/isort-4.3.17-py2.py3-none-any.whl (42kB) Collecting astroid<2.0,>=1.6 (from pylint==1.9.4->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/8b/29/0f7ec6fbf28a158886b7de49aee3a77a8a47a7e24c60e9fd6ec98ee2ec02/astroid-1.6.6-py2.py3-none-any.whl (305kB) Requirement already satisfied: configparser; python_version == "2.7" in /usr/local/lib/python2.7/dist-packages (from pylint==1.9.4->aiida-cp2k==1.0.0b1) Requirement already satisfied: backports.functools-lru-cache; python_version == "2.7" in /usr/local/lib/python2.7/dist-packages (from pylint==1.9.4->aiida-cp2k==1.0.0b1) Collecting funcsigs>=1; python_version < "3.3" (from mock==2.0.0->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/69/cb/f5be453359271714c01b9bd06126eaf2e368f1fddfff30818754b5ac2328/funcsigs-1.0.2-py2.py3-none-any.whl Collecting pbr>=0.11 (from mock==2.0.0->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/14/09/12fe9a14237a6b7e0ba3a8d6fcf254bf4b10ec56a0185f73d651145e9222/pbr-5.1.3-py2.py3-none-any.whl (107kB) Requirement already satisfied: jinja2 in /usr/local/lib/python2.7/dist-packages (from click-completion==0.5.0->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Collecting shellingham (from click-completion==0.5.0->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/2d/ac/e8a34d4b3d24bf554f40651b2aac549a3fc7223725bf10fbdfe2083b6372/shellingham-1.3.1-py2.py3-none-any.whl Requirement already satisfied: cryptography>=1.5 in /usr/local/lib/python2.7/dist-packages (from paramiko==2.4.2->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: pynacl>=1.0.1 in /usr/local/lib/python2.7/dist-packages (from paramiko==2.4.2->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: pyasn1>=0.1.7 in /usr/local/lib/python2.7/dist-packages (from paramiko==2.4.2->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: bcrypt>=3.1.3 in /usr/local/lib/python2.7/dist-packages (from paramiko==2.4.2->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: simplegeneric>0.8 in /usr/local/lib/python2.7/dist-packages (from ipython<6.0,>=4.0->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: pickleshare in /usr/local/lib/python2.7/dist-packages (from ipython<6.0,>=4.0->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: backports.shutil-get-terminal-size; python_version == "2.7" in /usr/local/lib/python2.7/dist-packages (from ipython<6.0,>=4.0->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: pexpect; sys_platform != "win32" in /usr/local/lib/python2.7/dist-packages (from ipython<6.0,>=4.0->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: traitlets>=4.2 in /usr/local/lib/python2.7/dist-packages (from ipython<6.0,>=4.0->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: pygments in /usr/local/lib/python2.7/dist-packages (from ipython<6.0,>=4.0->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: decorator in /usr/local/lib/python2.7/dist-packages (from ipython<6.0,>=4.0->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: prompt-toolkit<2.0.0,>=1.0.4 in /usr/local/lib/python2.7/dist-packages (from ipython<6.0,>=4.0->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: setuptools>=18.5 in /usr/lib/python2.7/dist-packages (from ipython<6.0,>=4.0->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: ipaddress; python_version == "2.7" in /usr/local/lib/python2.7/dist-packages (from uritools==2.2.0->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Collecting pyzmq<17.0,>=13.1.0 (from circus==0.15.0->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/55/d4/ba19676a287705ef72837809b5b9d454123b451e8bca91926103b9dc3e48/pyzmq-16.0.4-cp27-cp27mu-manylinux1_x86_64.whl (3.0MB) Collecting shortuuid (from kiwipy[rmq]==0.4.2->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/80/d7/2bfc9332e68d3e15ea97b9b1588b3899ad565120253d3fd71c8f7f13b4fe/shortuuid-0.5.0.tar.gz Collecting backports.tempfile; python_version < "3.2" (from kiwipy[rmq]==0.4.2->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/b4/5c/077f910632476281428fe254807952eb47ca78e720d059a46178c541e669/backports.tempfile-1.0-py2.py3-none-any.whl Collecting topika>="0.1.2"; extra == "rmq" (from kiwipy[rmq]==0.4.2->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/d1/f1/68dcc76a8a65f137bdeed6e80cb1ee5e29d5389d6663dada86effd7565c9/topika-0.2.0-py2.py3-none-any.whl Requirement already satisfied: scandir; python_version < "3.5" in /usr/local/lib/python2.7/dist-packages (from pathlib2; python_version < "3.5"->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Collecting backports_abc>=0.4 (from tornado<5.0->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/7d/56/6f3ac1b816d0cd8994e83d0c4e55bc64567532f7dc543378bd87f81cebc7/backports_abc-0.5-py2.py3-none-any.whl Collecting certifi (from tornado<5.0->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/60/75/f692a584e85b7eaba0e03827b3d51f45f571c2e793dd731e598828d380aa/certifi-2019.3.9-py2.py3-none-any.whl (158kB) Requirement already satisfied: Mako in /usr/local/lib/python2.7/dist-packages (from alembic==1.0.7->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: python-editor>=0.3 in /usr/local/lib/python2.7/dist-packages (from alembic==1.0.7->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: frozendict in /usr/local/lib/python2.7/dist-packages (from plumpy==0.12.1->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: Werkzeug>=0.14 in /usr/local/lib/python2.7/dist-packages (from flask->ase->aiida-cp2k==1.0.0b1) Requirement already satisfied: itsdangerous>=0.24 in /usr/local/lib/python2.7/dist-packages (from flask->ase->aiida-cp2k==1.0.0b1) Requirement already satisfied: cycler>=0.10 in /usr/local/lib/python2.7/dist-packages (from matplotlib->ase->aiida-cp2k==1.0.0b1) Requirement already satisfied: subprocess32 in /usr/local/lib/python2.7/dist-packages (from matplotlib->ase->aiida-cp2k==1.0.0b1) Requirement already satisfied: kiwisolver>=1.0.1 in /usr/local/lib/python2.7/dist-packages (from matplotlib->ase->aiida-cp2k==1.0.0b1) Requirement already satisfied: pyparsing!=2.0.4,!=2.1.2,!=2.1.6,>=2.0.1 in /usr/local/lib/python2.7/dist-packages (from matplotlib->ase->aiida-cp2k==1.0.0b1) Collecting contextlib2; python_version < "3" (from importlib-metadata->pre-commit==1.14.4->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/a2/71/8273a7eeed0aff6a854237ab5453bc9aa67deb49df4832801c21f0ff3782/contextlib2-0.5.5-py2.py3-none-any.whl Collecting zipp>=0.3.2 (from importlib-metadata->pre-commit==1.14.4->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/00/42/10a1f8d29eaf9c7f2b555a5d1d602b9261f2a0cbec08f8f23d9056f5915d/zipp-0.3.3-py2.py3-none-any.whl Collecting snowballstemmer (from pydocstyle>=2.0.0->prospector==1.1.5->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/d4/6c/8a935e2c7b54a37714656d753e4187ee0631988184ed50c0cf6476858566/snowballstemmer-1.2.1-py2.py3-none-any.whl (64kB) Collecting lazy-object-proxy (from astroid<2.0,>=1.6->pylint==1.9.4->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/52/7e/f0f570ba363e15251bb9fd452257ec2aff91be0187a08a893afbd8ae225f/lazy_object_proxy-1.3.1-cp27-cp27mu-manylinux1_x86_64.whl (56kB) Collecting wrapt (from astroid<2.0,>=1.6->pylint==1.9.4->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/67/b2/0f71ca90b0ade7fad27e3d20327c996c6252a2ffe88f50a95bba7434eda9/wrapt-1.11.1.tar.gz Requirement already satisfied: MarkupSafe>=0.23 in /usr/local/lib/python2.7/dist-packages (from jinja2->click-completion==0.5.0->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: asn1crypto>=0.21.0 in /usr/local/lib/python2.7/dist-packages (from cryptography>=1.5->paramiko==2.4.2->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: cffi!=1.11.3,>=1.8 in /usr/local/lib/python2.7/dist-packages (from cryptography>=1.5->paramiko==2.4.2->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: ptyprocess>=0.5 in /usr/local/lib/python2.7/dist-packages (from pexpect; sys_platform != "win32"->ipython<6.0,>=4.0->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: ipython-genutils in /usr/local/lib/python2.7/dist-packages (from traitlets>=4.2->ipython<6.0,>=4.0->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Requirement already satisfied: wcwidth in /usr/local/lib/python2.7/dist-packages (from prompt-toolkit<2.0.0,>=1.0.4->ipython<6.0,>=4.0->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Collecting backports.weakref (from backports.tempfile; python_version < "3.2"->kiwipy[rmq]==0.4.2->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/88/ec/f598b633c3d5ffe267aaada57d961c94fdfa183c5c3ebda2b6d151943db6/backports.weakref-1.0.post1-py2.py3-none-any.whl Collecting furl (from topika>="0.1.2"; extra == "rmq"->kiwipy[rmq]==0.4.2->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/bd/b6/302ecc007de38274509d6397300afd2e274aba7f1c3c0a165b5f1e1a836a/furl-2.0.0-py2.py3-none-any.whl Requirement already satisfied: pycparser in /usr/local/lib/python2.7/dist-packages (from cffi!=1.11.3,>=1.8->cryptography>=1.5->paramiko==2.4.2->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Collecting orderedmultidict>=1.0 (from furl->topika>="0.1.2"; extra == "rmq"->kiwipy[rmq]==0.4.2->aiida-core==1.0.0b1->aiida-cp2k==1.0.0b1) Downloading https://files.pythonhosted.org/packages/05/70/9f0a8867d4d98becf60dc5707e10b39930747ee914dae46414b69e33a266/orderedmultidict-1.0-py2.py3-none-any.whl Building wheels for collected packages: aiida-cp2k, prospector, tabulate, click-completion, aldjemy, SQLAlchemy-Utils, SQLAlchemy, psutil, simplejson, tornado, PyYAML, alembic, pyblake2, click-spinner, nodeenv, dodgy, pylint-plugin-utils, requirements-detector, setoptconf, shortuuid, wrapt Running setup.py bdist_wheel for aiida-cp2k: started Running setup.py bdist_wheel for aiida-cp2k: finished with status 'done' Stored in directory: /root/.cache/pip/wheels/11/e5/fd/978265bfb4d2d49f094507d7db0d16373283877dc99e63dadb Running setup.py bdist_wheel for prospector: started Running setup.py bdist_wheel for prospector: finished with status 'done' Stored in directory: /root/.cache/pip/wheels/2d/f1/d0/0732bdc0ce7f2d79fbf522f692f74d36067aa36edf5dddaf64 Running setup.py bdist_wheel for tabulate: started Running setup.py bdist_wheel for tabulate: finished with status 'done' Stored in directory: /root/.cache/pip/wheels/2b/67/89/414471314a2d15de625d184d8be6d38a03ae1e983dbda91e84 Running setup.py bdist_wheel for click-completion: started Running setup.py bdist_wheel for click-completion: finished with status 'done' Stored in directory: /root/.cache/pip/wheels/bd/64/a8/de97c5dfd39eb79312a2a5025d6ff93d8be93d5e9376abda7d Running setup.py bdist_wheel for aldjemy: started Running setup.py bdist_wheel for aldjemy: finished with status 'done' Stored in directory: /root/.cache/pip/wheels/73/2d/c6/496380bda8a9aee39a1f709cffe19f798b9663cfa94059f28c Running setup.py bdist_wheel for SQLAlchemy-Utils: started Running setup.py bdist_wheel for SQLAlchemy-Utils: finished with status 'done' Stored in directory: /root/.cache/pip/wheels/f6/6d/bc/61e4bcee3fa17541302eede4ccd65dd88c9d38a0cf726a7931 Running setup.py bdist_wheel for SQLAlchemy: started Running setup.py bdist_wheel for SQLAlchemy: finished with status 'done' Stored in directory: /root/.cache/pip/wheels/46/56/55/bf9346b13dfdf010316b16d554d4ae7362f7f6b5de0032d587 Running setup.py bdist_wheel for psutil: started Running setup.py bdist_wheel for psutil: finished with status 'done' Stored in directory: /root/.cache/pip/wheels/b4/9c/85/b73f594568ccc19c310ec6c61564346dd16c96aa2c35c5849a Running setup.py bdist_wheel for simplejson: started Running setup.py bdist_wheel for simplejson: finished with status 'done' Stored in directory: /root/.cache/pip/wheels/5d/1a/1e/0350bb3df3e74215cd91325344cc86c2c691f5306eb4d22c77 Running setup.py bdist_wheel for tornado: started Running setup.py bdist_wheel for tornado: finished with status 'done' Stored in directory: /root/.cache/pip/wheels/72/bf/f4/b68fa69596986881b397b18ff2b9af5f8181233aadcc9f76fd Running setup.py bdist_wheel for PyYAML: started Running setup.py bdist_wheel for PyYAML: finished with status 'done' Stored in directory: /root/.cache/pip/wheels/ad/da/0c/74eb680767247273e2cf2723482cb9c924fe70af57c334513f Running setup.py bdist_wheel for alembic: started Running setup.py bdist_wheel for alembic: finished with status 'done' Stored in directory: /root/.cache/pip/wheels/f9/71/46/604b8a4f0a04b513f5799c974b556c1de19a70fde41d25672b Running setup.py bdist_wheel for pyblake2: started Running setup.py bdist_wheel for pyblake2: finished with status 'done' Stored in directory: /root/.cache/pip/wheels/63/e8/6c/2bbb54a642c72ce3f7a5959e2ce32e632730a2a2550a8f0c68 Running setup.py bdist_wheel for click-spinner: started Running setup.py bdist_wheel for click-spinner: finished with status 'done' Stored in directory: /root/.cache/pip/wheels/67/45/ed/dc248aa4ee91fc92a97c9a8b5d9e5d91aa8d1d3afe84dde0ab Running setup.py bdist_wheel for nodeenv: started Running setup.py bdist_wheel for nodeenv: finished with status 'done' Stored in directory: /root/.cache/pip/wheels/7b/6c/23/eb26369b77904c8963fae9e64338b0f0b948b4d59710760834 Running setup.py bdist_wheel for dodgy: started Running setup.py bdist_wheel for dodgy: finished with status 'done' Stored in directory: /root/.cache/pip/wheels/d0/fb/d4/0d338de27e48d1896ffe244a84326998d44fac37a0e733dac1 Running setup.py bdist_wheel for pylint-plugin-utils: started Running setup.py bdist_wheel for pylint-plugin-utils: finished with status 'done' Stored in directory: /root/.cache/pip/wheels/51/53/cc/120de01bc9ceb868a1fccab0dfe866da6f22cec2e05b5c5034 Running setup.py bdist_wheel for requirements-detector: started Running setup.py bdist_wheel for requirements-detector: finished with status 'done' Stored in directory: /root/.cache/pip/wheels/f2/d0/06/500cd7c0eec45e4bd591462b259337a3c013d57a351e1b4451 Running setup.py bdist_wheel for setoptconf: started Running setup.py bdist_wheel for setoptconf: finished with status 'done' Stored in directory: /root/.cache/pip/wheels/4f/a8/f4/4b0033f1a0cc6bf10a3f46519b4be592b1d514a215e3c5201d Running setup.py bdist_wheel for shortuuid: started Running setup.py bdist_wheel for shortuuid: finished with status 'done' Stored in directory: /root/.cache/pip/wheels/3f/eb/fd/69e5177f67b505e44acbd1aedfbe44b91768ee0c4cd5636576 Running setup.py bdist_wheel for wrapt: started Running setup.py bdist_wheel for wrapt: finished with status 'done' Stored in directory: /root/.cache/pip/wheels/89/67/41/63cbf0f6ac0a6156588b9587be4db5565f8c6d8ccef98202fc Successfully built aiida-cp2k prospector tabulate click-completion aldjemy SQLAlchemy-Utils SQLAlchemy psutil simplejson tornado PyYAML alembic pyblake2 click-spinner nodeenv dodgy pylint-plugin-utils requirements-detector setoptconf shortuuid wrapt Installing collected packages: six, python-dateutil, funcsigs, pbr, mock, pytz, django, tabulate, click-plugins, pika, shellingham, click-completion, uritools, backports-abc, certifi, tornado, psutil, pyzmq, circus, SQLAlchemy, aldjemy, SQLAlchemy-Utils, shortuuid, backports.weakref, backports.tempfile, PyYAML, orderedmultidict, furl, topika, kiwipy, numpy, simplejson, alembic, plumpy, psycopg2, pyblake2, click-spinner, aiida-core, aspy.yaml, virtualenv, importlib-resources, toml, cfgv, identify, nodeenv, contextlib2, zipp, importlib-metadata, pre-commit, dodgy, pep8-naming, pycodestyle, snowballstemmer, pydocstyle, pyflakes, isort, lazy-object-proxy, wrapt, astroid, pylint, pylint-plugin-utils, requirements-detector, setoptconf, prospector, yapf, aiida-cp2k Found existing installation: six 1.11.0 Uninstalling six-1.11.0: Successfully uninstalled six-1.11.0 Found existing installation: python-dateutil 2.7.2 Uninstalling python-dateutil-2.7.2: Successfully uninstalled python-dateutil-2.7.2 Found existing installation: pytz 2018.4 Uninstalling pytz-2018.4: Successfully uninstalled pytz-2018.4 Found existing installation: Django 1.7.11 Uninstalling Django-1.7.11: Successfully uninstalled Django-1.7.11 Found existing installation: tabulate 0.8.2 Uninstalling tabulate-0.8.2: Successfully uninstalled tabulate-0.8.2 Found existing installation: click-plugins 1.0.3 Uninstalling click-plugins-1.0.3: Successfully uninstalled click-plugins-1.0.3 Found existing installation: uritools 2.1.0 Uninstalling uritools-2.1.0: Successfully uninstalled uritools-2.1.0 Found existing installation: psutil 5.4.5 Uninstalling psutil-5.4.5: Successfully uninstalled psutil-5.4.5 Found existing installation: SQLAlchemy 1.0.19 Uninstalling SQLAlchemy-1.0.19: Successfully uninstalled SQLAlchemy-1.0.19 Found existing installation: aldjemy 0.8.0 Uninstalling aldjemy-0.8.0: Successfully uninstalled aldjemy-0.8.0 Found existing installation: SQLAlchemy-Utils 0.33.0 Uninstalling SQLAlchemy-Utils-0.33.0: Successfully uninstalled SQLAlchemy-Utils-0.33.0 Found existing installation: PyYAML 3.12 Uninstalling PyYAML-3.12: Successfully uninstalled PyYAML-3.12 Found existing installation: numpy 1.16.2 Uninstalling numpy-1.16.2: Successfully uninstalled numpy-1.16.2 Found existing installation: alembic 0.9.9 Uninstalling alembic-0.9.9: Successfully uninstalled alembic-0.9.9 Found existing installation: plumpy 0.7.12 Uninstalling plumpy-0.7.12: Successfully uninstalled plumpy-0.7.12 Found existing installation: click-spinner 0.1.7 Uninstalling click-spinner-0.1.7: Successfully uninstalled click-spinner-0.1.7 Found existing installation: aiida-core 0.12.3 Uninstalling aiida-core-0.12.3: Successfully uninstalled aiida-core-0.12.3 Found existing installation: pycodestyle 2.5.0 Uninstalling pycodestyle-2.5.0: Successfully uninstalled pycodestyle-2.5.0 Found existing installation: pyflakes 2.1.1 Uninstalling pyflakes-2.1.1: Successfully uninstalled pyflakes-2.1.1 Successfully installed PyYAML-3.13 SQLAlchemy-1.2.18 SQLAlchemy-Utils-0.33.11 aiida-core-1.0.0b1 aiida-cp2k-1.0.0b1 aldjemy-0.9.1 alembic-1.0.7 aspy.yaml-1.2.0 astroid-1.6.6 backports-abc-0.5 backports.tempfile-1.0 backports.weakref-1.0.post1 certifi-2019.3.9 cfgv-1.6.0 circus-0.15.0 click-completion-0.5.0 click-plugins-1.0.4 click-spinner-0.1.8 contextlib2-0.5.5 django-1.11.20 dodgy-0.1.9 funcsigs-1.0.2 furl-2.0.0 identify-1.4.1 importlib-metadata-0.9 importlib-resources-1.0.2 isort-4.3.17 kiwipy-0.4.2 lazy-object-proxy-1.3.1 mock-2.0.0 nodeenv-1.3.3 numpy-1.16.1 orderedmultidict-1.0 pbr-5.1.3 pep8-naming-0.4.1 pika-1.0.0b1 plumpy-0.12.1 pre-commit-1.14.4 prospector-1.1.5 psutil-5.5.1 psycopg2-2.7.6 pyblake2-1.1.2 pycodestyle-2.4.0 pydocstyle-3.0.0 pyflakes-1.6.0 pylint-1.9.4 pylint-plugin-utils-0.5 python-dateutil-2.8.0 pytz-2018.9 pyzmq-16.0.4 requirements-detector-0.6 setoptconf-0.2.0 shellingham-1.3.1 shortuuid-0.5.0 simplejson-3.16.0 six-1.12.0 snowballstemmer-1.2.1 tabulate-0.8.3 toml-0.10.0 topika-0.2.0 tornado-4.5.3 uritools-2.2.0 virtualenv-16.4.3 wrapt-1.11.1 yapf-0.26.0 zipp-0.3.3 Collecting topika==0.1.3 Downloading https://files.pythonhosted.org/packages/ae/1d/fc9234e0c852350b5fe3c6238f8ffc4d9e0234e6facba835b5848c33c3a3/topika-0.1.3-py2.py3-none-any.whl Requirement already satisfied: pyyaml<4.0,>=3.0 in /usr/local/lib/python2.7/dist-packages (from topika==0.1.3) Requirement already satisfied: six in /usr/local/lib/python2.7/dist-packages (from topika==0.1.3) Requirement already satisfied: shortuuid in /usr/local/lib/python2.7/dist-packages (from topika==0.1.3) Requirement already satisfied: backports.tempfile; python_version < "3.2" in /usr/local/lib/python2.7/dist-packages (from topika==0.1.3) Requirement already satisfied: pika>=1.0.0b1 in /usr/local/lib/python2.7/dist-packages (from topika==0.1.3) Requirement already satisfied: furl in /usr/local/lib/python2.7/dist-packages (from topika==0.1.3) Requirement already satisfied: singledispatch; python_version < "3.4" in /usr/local/lib/python2.7/dist-packages (from topika==0.1.3) Requirement already satisfied: enum34; python_version < "3.4" in /usr/local/lib/python2.7/dist-packages (from topika==0.1.3) Requirement already satisfied: tornado<6.0,>=4.0 in /usr/local/lib/python2.7/dist-packages (from topika==0.1.3) Requirement already satisfied: mock; python_version < "3.3" in /usr/local/lib/python2.7/dist-packages (from topika==0.1.3) Requirement already satisfied: typing; python_version < "3.5" in /usr/local/lib/python2.7/dist-packages (from topika==0.1.3) Requirement already satisfied: backports.weakref in /usr/local/lib/python2.7/dist-packages (from backports.tempfile; python_version < "3.2"->topika==0.1.3) Requirement already satisfied: orderedmultidict>=1.0 in /usr/local/lib/python2.7/dist-packages (from furl->topika==0.1.3) Requirement already satisfied: certifi in /usr/local/lib/python2.7/dist-packages (from tornado<6.0,>=4.0->topika==0.1.3) Requirement already satisfied: backports-abc>=0.4 in /usr/local/lib/python2.7/dist-packages (from tornado<6.0,>=4.0->topika==0.1.3) Requirement already satisfied: funcsigs>=1; python_version < "3.3" in /usr/local/lib/python2.7/dist-packages (from mock; python_version < "3.3"->topika==0.1.3) Requirement already satisfied: pbr>=0.11 in /usr/local/lib/python2.7/dist-packages (from mock; python_version < "3.3"->topika==0.1.3) Installing collected packages: topika Found existing installation: topika 0.2.0 Uninstalling topika-0.2.0: Successfully uninstalled topika-0.2.0 Successfully installed topika-0.1.3 ========== Configuring AiiDA ========== + reentry scan + ln -s usr.bin.python /home/ubuntu/.config/reentry/data/usr.bin.python2 + sudo service postgresql start * Starting PostgreSQL 10 database server ...done. + sudo -u postgres psql -d template1 -c 'CREATE USER aiida WITH PASSWORD '\''aiida_db_passwd'\'';' CREATE ROLE + sudo -u postgres psql -d template1 -c 'CREATE DATABASE aiidadb OWNER aiida;' CREATE DATABASE + sudo -u postgres psql -d template1 -c 'GRANT ALL PRIVILEGES ON DATABASE aiidadb to aiida;' GRANT + verdi setup --non-interactive --email aiida@localhost --first-name Some --last-name Body --institution XYZ --backend django --db-username aiida --db-password aiida_db_passwd --db-name aiidadb --db-host localhost --db-port 5432 --repository /home/ubuntu/aiida_repository default Executing now a migrate command... ...for Django backend /usr/local/lib/python2.7/dist-packages/psycopg2/__init__.py:144: UserWarning: The psycopg2 wheel package will be renamed from release 2.8; in order to keep installing from binary please use "pip install psycopg2-binary" instead. For details see: . """) Operations to perform: Apply all migrations: auth, contenttypes, db, sessions Running migrations: Applying contenttypes.0001_initial... OK Applying contenttypes.0002_remove_content_type_name... OK Applying auth.0001_initial... OK Applying auth.0002_alter_permission_name_max_length... OK Applying auth.0003_alter_user_email_max_length... OK Applying auth.0004_alter_user_username_opts... OK Applying auth.0005_alter_user_last_login_null... OK Applying auth.0006_require_contenttypes_0002... OK Applying auth.0007_alter_validators_add_error_messages... OK Applying auth.0008_alter_user_username_max_length... OK Applying db.0001_initial... OK Applying db.0002_db_state_change... OK Applying db.0003_add_link_type... OK Applying db.0004_add_daemon_and_uuid_indices... OK Applying db.0005_add_cmtime_indices... OK Applying db.0006_delete_dbpath... OK Applying db.0007_update_linktypes... OK Applying db.0008_code_hidden_to_extra... OK Applying db.0009_base_data_plugin_type_string... OK Applying db.0010_process_type... OK Applying db.0011_delete_kombu_tables... OK Applying db.0012_drop_dblock... OK Applying db.0013_django_1_8... OK Applying db.0014_add_node_uuid_unique_constraint... OK Applying db.0015_invalidating_node_hash...Warning: Invalidating all the hashes of all the nodes. Please run verdi rehash OK Applying db.0016_code_sub_class_of_data... OK Applying db.0017_drop_dbcalcstate... OK Applying db.0018_django_1_11... OK Applying db.0019_migrate_builtin_calculations... OK Applying db.0020_provenance_redesign... OK Applying db.0021_dbgroup_name_to_label_type_to_type_string... OK Applying db.0022_dbgroup_type_string_change_content... OK Applying db.0023_calc_job_option_attribute_keys... OK Applying db.0024_dblog_update... OK Applying db.0025_move_data_within_node_module... OK Applying db.0026_trajectory_symbols_to_attribute... OK Applying db.0027_delete_trajectory_symbols_array... OK Applying db.0028_remove_node_prefix... OK Applying db.0029_rename_parameter_data_to_dict... OK Applying db.0030_dbnode_type_to_dbnode_node_type... OK Applying sessions.0001_initial... OK Database was created successfully Installing default AiiDA user... Starting user configuration for aiida@localhost... You set up AiiDA using the default Daemon email (aiida@localhost), therefore no further user configuration will be asked. Setup finished. + verdi profile setdefault default Success: default set as default profile + mkdir -p /home/ubuntu/aiida_run + verdi computer setup --non-interactive -L localhost -H localhost -T local -S direct --work-dir /home/ubuntu/aiida_run /usr/local/lib/python2.7/dist-packages/psycopg2/__init__.py:144: UserWarning: The psycopg2 wheel package will be renamed from release 2.8; in order to keep installing from binary please use "pip install psycopg2-binary" instead. For details see: . """) Success: Computer<1> localhost created Info: Note: before the computer can be used, it has to be configured with the command: Info: verdi computer configure local localhost + verdi computer configure local localhost -n /usr/local/lib/python2.7/dist-packages/psycopg2/__init__.py:144: UserWarning: The psycopg2 wheel package will be renamed from release 2.8; in order to keep installing from binary please use "pip install psycopg2-binary" instead. For details see: . """) Info: Configuring computer localhost for user aiida@localhost. Success: localhost successfully configured for aiida@localhost + verdi computer test localhost /usr/local/lib/python2.7/dist-packages/psycopg2/__init__.py:144: UserWarning: The psycopg2 wheel package will be renamed from release 2.8; in order to keep installing from binary please use "pip install psycopg2-binary" instead. For details see: . """) Testing computer 'localhost' for user aiida@localhost... > Testing connection... > Checking that no spurious output is present... [OK] > Getting job list... `-> OK, 6 jobs found in the queue. > Creating a temporary file in the work directory... `-> Getting the remote user name... [remote username: ubuntu] [Checking/creating work directory: /home/ubuntu/aiida_run] `-> Creating the file tmpY8WgsK... `-> Checking if the file has been created... [OK] `-> Retrieving the file and checking its content... [Retrieved] [Content OK] `-> Removing the file... [Deleted successfully] Test completed (all 4 tests succeeded) + verdi code setup --non-interactive -L cp2k -Y localhost --remote-abs-path /usr/bin/cp2k --input-plugin cp2k /usr/local/lib/python2.7/dist-packages/psycopg2/__init__.py:144: UserWarning: The psycopg2 wheel package will be renamed from release 2.8; in order to keep installing from binary please use "pip install psycopg2-binary" instead. For details see: . """) Success: Code<1> cp2k@localhost created + echo 'eval "$(verdi completioncommand)"' + sudo service postgresql stop * Stopping PostgreSQL 10 database server ...done. ========== Running AiiDA-CP2K Tests ========== [INFO] Initializing environment for https://github.com/python-modernize/python-modernize.git. [INFO] Installing environment for https://github.com/python-modernize/python-modernize.git. [INFO] Once installed this environment will be reused. [INFO] This may take a few minutes... python-modernize.........................................................Passed yapf.....................................................................Passed prospector...............................................................Passed * Starting PostgreSQL 10 database server ...done. * Starting RabbitMQ Messaging Server rabbitmq-server ...done. /usr/local/lib/python2.7/dist-packages/psycopg2/__init__.py:144: UserWarning: The psycopg2 wheel package will be renamed from release 2.8; in order to keep installing from binary please use "pip install psycopg2-binary" instead. For details see: . """) Starting the daemon... /usr/local/lib/python2.7/dist-packages/psycopg2/__init__.py:144: UserWarning: The psycopg2 wheel package will be renamed from release 2.8; in order to keep installing from binary please use "pip install psycopg2-binary" instead. For details see: . """) RUNNING /usr/local/lib/python2.7/dist-packages/psycopg2/__init__.py:144: UserWarning: The psycopg2 wheel package will be renamed from release 2.8; in order to keep installing from binary please use "pip install psycopg2-binary" instead. For details see: . """) Testing CP2K ENERGY on H2O (MM) ... Submitted calculation... OK, energy has the expected value OK, callgraph file was retrived /usr/local/lib/python2.7/dist-packages/psycopg2/__init__.py:144: UserWarning: The psycopg2 wheel package will be renamed from release 2.8; in order to keep installing from binary please use "pip install psycopg2-binary" instead. For details see: . """) Testing CP2K ENERGY on H2O (DFT)... Submitted calculation... /usr/local/lib/python2.7/dist-packages/psycopg2/__init__.py:144: UserWarning: The psycopg2 wheel package will be renamed from release 2.8; in order to keep installing from binary please use "pip install psycopg2-binary" instead. For details see: . """) Computing Band Structure of Si... submitted calculation... OK, got expected kpoints set size. OK, got expected bands set size. Ok, got expected energy levels at GAMMA point. /usr/local/lib/python2.7/dist-packages/psycopg2/__init__.py:144: UserWarning: The psycopg2 wheel package will be renamed from release 2.8; in order to keep installing from binary please use "pip install psycopg2-binary" instead. For details see: . """) Testing CP2K GEO_OPT on H2 (DFT)... Submitted calculation... OK, energy has the expected value OK, H-H distance has the expected value /usr/local/lib/python2.7/dist-packages/psycopg2/__init__.py:144: UserWarning: The psycopg2 wheel package will be renamed from release 2.8; in order to keep installing from binary please use "pip install psycopg2-binary" instead. For details see: . """) 04/20/2019 11:18:50 AM <5775> aiida.scheduler.direct: [WARNING] Unrecognized job_state 't' for job id 6219 Testing CP2K ENERGY on H2 (DFT) without StructureData... submitted calculation... OK, energy has the expected value /usr/local/lib/python2.7/dist-packages/psycopg2/__init__.py:144: UserWarning: The psycopg2 wheel package will be renamed from release 2.8; in order to keep installing from binary please use "pip install psycopg2-binary" instead. For details see: . """) Testing CP2K restart... submitted calculation 1: OK, walltime exceeded as expected submitted calculation 2 /usr/local/lib/python2.7/dist-packages/psycopg2/__init__.py:144: UserWarning: The psycopg2 wheel package will be renamed from release 2.8; in order to keep installing from binary please use "pip install psycopg2-binary" instead. For details see: . """) 04/20/2019 11:19:43 AM <7160> aiida.orm.nodes.process.calculation.calcjob.CalcJobNode: [REPORT] [50|Cp2kCalculation|on_except]: Traceback (most recent call last): File "/usr/local/lib/python2.7/dist-packages/plumpy/process_states.py", line 220, in execute result = self.run_fn(*self.args, **self.kwargs) File "/usr/local/lib/python2.7/dist-packages/aiida/engine/processes/calcjobs/calcjob.py", line 170, in parse exit_code = execmanager.parse_results(self, retrieved_temporary_folder) File "/usr/local/lib/python2.7/dist-packages/aiida/engine/daemon/execmanager.py", line 358, in parse_results exit_code = parser.parse(**parse_kwargs) File "/usr/local/lib/python2.7/dist-packages/aiida_cp2k/parsers/__init__.py", line 43, in parse self._parse_stdout(out_folder) File "/usr/local/lib/python2.7/dist-packages/aiida_cp2k/parsers/__init__.py", line 82, in _parse_stdout raise OutputParsingError("CP2K did not finish properly.") OutputParsingError: CP2K did not finish properly. Testing CP2K failure... Submitted calculation... CP2K failure correctly recognized /usr/local/lib/python2.7/dist-packages/psycopg2/__init__.py:144: UserWarning: The psycopg2 wheel package will be renamed from release 2.8; in order to keep installing from binary please use "pip install psycopg2-binary" instead. For details see: . """) Testing structure roundtrip precision ase->aiida->cp2k->aiida->ase... submitted calculation... OK, zeros in structure were preserved exactly OK, structure preserved with 1.0e-10 Angstrom precision OK, cell preserved with 1.0e-10 Angstrom precision All tests have passed :-) Summary: aiida-cp2k commit 27f5e07 works fine. Status: OK EndDate: 2019-04-20 11:19:56+00:00