diff --git a/bitbucket-pipelines.yml b/bitbucket-pipelines.yml new file mode 100644 index 0000000000000000000000000000000000000000..dc45f1c63593a4678bcf49ad4c832d7c84ad419e --- /dev/null +++ b/bitbucket-pipelines.yml @@ -0,0 +1,45 @@ +# This is a sample build configuration for Python. +# Check our guides at https://confluence.atlassian.com/x/x4UWN for more examples. +# Only use spaces to indent your .yml configuration. +# ----- +# You can specify a custom docker image from Docker Hub as your build environment. +image: continuumio/anaconda:latest + +pipelines: + default: + - step: + script: # Modify the commands below to build your repository. + - apt-get update -y && apt-get -y install libgl1-mesa-glx + - conda update -y conda + - conda env create -f environment.yml + - conda activate resultsanalysis + - cd ../ + - git clone git@bitbucket.org:mdd31/xmlvalidator.git + - cd xmlvalidator + - pip install . + - cd ../ + - git clone git@bitbucket.org:mdd31/phasexmlcreator.git + - cd phasexmlcreator + - pip install . + - cd ../ + - git clone git@bitbucket.org:mdd31/phasexmlparser.git + - cd phasexmlparser + - pip install . + - cd ../ + - git clone git@bitbucket.org:mdd31/resultsanalysis.git + - ls + - cd resultsanalysis + - pip install . + - cd ../ + - git clone git@bitbucket.org:mdd31/solventmapcreator.git + - ls + - cd solventmapcreator + - pip install . + - cd ../ + - git clone git@bitbucket.org:mdd31/puresolventinformation.git + - ls + - cd puresolventinformation + - pip install . + - cd ../build + - pip install . + - pytest phasecalculator/test/*test/*test.py diff --git a/environment.yml b/environment.yml new file mode 100644 index 0000000000000000000000000000000000000000..416e69e9fae1d6dff833bfcf8adc8e30b90ccc8e --- /dev/null +++ b/environment.yml @@ -0,0 +1,184 @@ +name: resultsanalysis +channels: + - rdkit + - conda-forge + - defaults +dependencies: + - _libgcc_mutex=0.1=main + - alabaster=0.7.12=py37_0 + - appdirs=1.4.3=py37h28b3542_0 + - argh=0.26.2=py37_0 + - asn1crypto=1.2.0=py37_0 + - astroid=2.3.3=py37_0 + - atomicwrites=1.3.0=py37_1 + - attrs=19.3.0=py_0 + - autopep8=1.4.4=py_0 + - babel=2.7.0=py_0 + - backcall=0.1.0=py37_0 + - black=19.3b0=py_0 + - blas=1.0=mkl + - bleach=3.1.0=py37_0 + - bzip2=1.0.8=h7b6447c_0 + - ca-certificates=2019.11.27=0 + - cairo=1.14.12=h8948797_3 + - certifi=2019.11.28=py37_0 + - cffi=1.13.2=py37h2e261b9_0 + - chardet=3.0.4=py37_1003 + - click=7.0=py37_0 + - cloudpickle=1.2.2=py_0 + - cryptography=2.8=py37h1ba5d50_0 + - cycler=0.10.0=py37_0 + - dbus=1.13.12=h746ee38_0 + - decorator=4.4.1=py_0 + - defusedxml=0.6.0=py_0 + - diff-match-patch=20181111=py_0 + - docutils=0.15.2=py37_0 + - entrypoints=0.3=py37_0 + - expat=2.2.6=he6710b0_0 + - flake8=3.7.9=py37_0 + - fontconfig=2.13.0=h9420a91_0 + - freetype=2.9.1=h8a8886c_1 + - future=0.18.2=py37_0 + - glib=2.63.1=h5a9c865_0 + - gmp=6.1.2=h6c8ec71_1 + - gst-plugins-base=1.14.0=hbbd80ab_1 + - gstreamer=1.14.0=hb453b48_1 + - icu=58.2=h9c2bf20_1 + - idna=2.8=py37_0 + - imagesize=1.1.0=py37_0 + - importlib_metadata=1.3.0=py37_0 + - intel-openmp=2019.4=243 + - intervaltree=3.0.2=py_0 + - ipykernel=5.1.3=py37h39e3cac_0 + - ipython=7.10.2=py37h39e3cac_0 + - ipython_genutils=0.2.0=py37_0 + - isort=4.3.21=py37_0 + - jedi=0.14.1=py37_0 + - jeepney=0.4.1=py_0 + - jinja2=2.10.3=py_0 + - jpeg=9b=h024ee3a_2 + - jsonschema=3.2.0=py37_0 + - jupyter_client=5.3.4=py37_0 + - jupyter_core=4.6.1=py37_0 + - keyring=20.0.0=py37_0 + - kiwisolver=1.1.0=py37he6710b0_0 + - lazy-object-proxy=1.4.3=py37h7b6447c_0 + - libboost=1.67.0=h46d08c1_4 + - libedit=3.1.20181209=hc058e9b_0 + - libffi=3.2.1=hd88cf55_4 + - libgcc-ng=9.1.0=hdf63c60_0 + - libgfortran-ng=7.3.0=hdf63c60_0 + - libpng=1.6.37=hbc83047_0 + - libsodium=1.0.16=h1bed415_0 + - libspatialindex=1.9.3=he6710b0_0 + - libstdcxx-ng=9.1.0=hdf63c60_0 + - libtiff=4.1.0=h2733197_0 + - libuuid=1.0.3=h1bed415_2 + - libxcb=1.13=h1bed415_1 + - libxml2=2.9.9=hea5a465_1 + - libxslt=1.1.33=h7d1a2b0_0 + - lxml=4.4.2=py37hefd8a0e_0 + - markupsafe=1.1.1=py37h7b6447c_0 + - matplotlib=3.1.1=py37h5429711_0 + - mccabe=0.6.1=py37_1 + - mistune=0.8.4=py37h7b6447c_0 + - mkl=2019.4=243 + - mkl-service=2.3.0=py37he904b0f_0 + - mkl_fft=1.0.15=py37ha843d7b_0 + - mkl_random=1.1.0=py37hd6b4f25_0 + - more-itertools=8.0.2=py_0 + - nbconvert=5.6.1=py37_0 + - nbformat=4.4.0=py37_0 + - ncurses=6.1=he6710b0_1 + - numpy=1.17.4=py37hc1035e2_0 + - numpy-base=1.17.4=py37hde5b4d6_0 + - numpydoc=0.9.1=py_0 + - olefile=0.46=py_0 + - openssl=1.1.1d=h7b6447c_3 + - packaging=19.2=py_0 + - pandas=0.25.3=py37he6710b0_0 + - pandoc=2.2.3.2=0 + - pandocfilters=1.4.2=py37_1 + - parso=0.5.2=py_0 + - pathtools=0.1.2=py_1 + - pcre=8.43=he6710b0_0 + - pexpect=4.7.0=py37_0 + - pickleshare=0.7.5=py37_0 + - pillow=6.2.1=py37h34e0f95_0 + - pip=19.3.1=py37_0 + - pixman=0.38.0=h7b6447c_0 + - pluggy=0.13.1=py37_0 + - prompt_toolkit=3.0.2=py_0 + - psutil=5.6.7=py37h7b6447c_0 + - ptyprocess=0.6.0=py37_0 + - py=1.8.0=py37_0 + - py-boost=1.67.0=py37h04863e7_4 + - pycodestyle=2.5.0=py37_0 + - pycparser=2.19=py37_0 + - pydocstyle=4.0.1=py_0 + - pyflakes=2.1.1=py37_0 + - pygments=2.5.2=py_0 + - pylint=2.4.4=py37_0 + - pympler=0.7=py_0 + - pyopenssl=19.1.0=py37_0 + - pyparsing=2.4.5=py_0 + - pyqt=5.9.2=py37h05f1152_2 + - pyrsistent=0.15.6=py37h7b6447c_0 + - pysocks=1.7.1=py37_0 + - pytest=5.3.2=py37_0 + - python=3.7.5=h0371630_0 + - python-dateutil=2.8.1=py_0 + - python-jsonrpc-server=0.3.2=py_0 + - python-language-server=0.31.2=py37_0 + - pytz=2019.3=py_0 + - pyxdg=0.26=py_0 + - pyyaml=5.2=py37h7b6447c_0 + - pyzmq=18.1.0=py37he6710b0_0 + - qdarkstyle=2.7=py_0 + - qt=5.9.7=h5867ecd_1 + - qtawesome=0.6.0=py_0 + - qtconsole=4.6.0=py_0 + - qtpy=1.9.0=py_0 + - rdkit=2019.09.2.0=py37hc20afe1_1 + - readline=7.0=h7b6447c_5 + - requests=2.22.0=py37_1 + - rope=0.14.0=py_0 + - rtree=0.8.3=py37_0 + - scipy=1.3.2=py37h7c811a0_0 + - secretstorage=3.1.1=py37_0 + - setuptools=42.0.2=py37_0 + - sip=4.19.8=py37hf484d3e_0 + - six=1.13.0=py37_0 + - snowballstemmer=2.0.0=py_0 + - sortedcontainers=2.1.0=py37_0 + - sphinx=2.3.0=py_0 + - sphinxcontrib-applehelp=1.0.1=py_0 + - sphinxcontrib-devhelp=1.0.1=py_0 + - sphinxcontrib-htmlhelp=1.0.2=py_0 + - sphinxcontrib-jsmath=1.0.1=py_0 + - sphinxcontrib-qthelp=1.0.2=py_0 + - sphinxcontrib-serializinghtml=1.1.3=py_0 + - spyder=3.3.6=py37_0 + - spyder-kernels=0.5.2=py37_0 + - sqlite=3.30.1=h7b6447c_0 + - svgutils=0.3.1=py_1000 + - testpath=0.4.4=py_0 + - tk=8.6.8=hbc83047_0 + - toml=0.10.0=py37h28b3542_0 + - tornado=6.0.3=py37h7b6447c_0 + - traitlets=4.3.3=py37_0 + - ujson=1.35=py37h14c3975_0 + - urllib3=1.25.7=py37_0 + - watchdog=0.9.0=py37_1 + - wcwidth=0.1.7=py37_0 + - webencodings=0.5.1=py37_1 + - wheel=0.33.6=py37_0 + - wrapt=1.11.2=py37h7b6447c_0 + - wurlitzer=2.0.0=py37_0 + - xz=5.2.4=h14c3975_4 + - yaml=0.1.7=had09818_2 + - yapf=0.28.0=py_0 + - zeromq=4.3.1=he6710b0_3 + - zipp=0.6.0=py_0 + - zlib=1.2.11=h7b6447c_3 + - zstd=1.3.7=h0b5b093_0