Merge pull request #17 from MobleyLab/latest

make env yml file less specific

environment.yml

@@ -1,155 +1,14 @@
-name: septop
+name: test
 channels:
   - openeye
   - conda-forge
-  - ambermd
-  - omnia
-  - defaults
 dependencies:
-  - ambertools=22.0=py39h4ab0320_2
-  - arpack=3.7.0=hefb7bc6_2
-  - astunparse=1.6.3=pyhd8ed1ab_0
-  - attrs=22.1.0=pyh71513ae_1
-  - blosc=1.21.1=h97e831e_3
-  - boost=1.74.0=py39ha1f3e3e_5
-  - boost-cpp=1.74.0=h8b082ac_8
-  - brotli=1.0.9=h5eb16cf_7
-  - brotli-bin=1.0.9=h5eb16cf_7
-  - bzip2=1.0.8=h0d85af4_4
-  - c-ares=1.18.1=h0d85af4_0
-  - ca-certificates=2022.6.15=h033912b_0
-  - cairo=1.16.0=h56d7d38_1012
-  - certifi=2022.6.15=py39h6e9494a_0
-  - curl=7.83.1=h372c54d_0
-  - cycler=0.11.0=pyhd8ed1ab_0
-  - cython=0.29.32=py39hd408605_0
-  - expat=2.4.8=h96cf925_0
-  - fftw=3.3.10=nompi_h6e8bf23_103
-  - font-ttf-dejavu-sans-mono=2.37=hab24e00_0
-  - font-ttf-inconsolata=3.000=h77eed37_0
-  - font-ttf-source-code-pro=2.038=h77eed37_0
-  - font-ttf-ubuntu=0.83=hab24e00_0
-  - fontconfig=2.14.0=h676cef8_0
-  - fonts-conda-ecosystem=1=0
-  - fonts-conda-forge=1=0
-  - fonttools=4.37.0=py39ha30fb19_0
-  - freetype=2.12.1=h3f81eb7_0
-  - gettext=0.19.8.1=hd1a6beb_1008
-  - greenlet=1.1.2=py39hfd1d529_2
-  - hdf4=4.2.15=h0623a88_4
-  - hdf5=1.12.2=nompi_hc782337_100
-  - icu=70.1=h96cf925_0
-  - importlib-metadata=4.11.4=py39h6e9494a_0
-  - iniconfig=1.1.1=pyh9f0ad1d_0
-  - jpeg=9e=hac89ed1_2
-  - khronos-opencl-icd-loader=2022.05.18=hac89ed1_0
-  - kiwisolver=1.4.4=py39h7c694c3_0
-  - krb5=1.19.3=hb49756b_0
-  - lcms2=2.12=h577c468_0
-  - lerc=4.0.0=hb486fe8_0
-  - libblas=3.9.0=16_osx64_openblas
-  - libbrotlicommon=1.0.9=h5eb16cf_7
-  - libbrotlidec=1.0.9=h5eb16cf_7
-  - libbrotlienc=1.0.9=h5eb16cf_7
-  - libcblas=3.9.0=16_osx64_openblas
-  - libcurl=7.83.1=h372c54d_0
-  - libcxx=14.0.6=hce7ea42_0
-  - libdeflate=1.13=h775f41a_0
-  - libedit=3.1.20191231=h0678c8f_2
-  - libev=4.33=haf1e3a3_1
-  - libffi=3.4.2=h0d85af4_5
-  - libgfortran=5.0.0=10_4_0_h97931a8_25
-  - libgfortran5=11.3.0=h082f757_25
-  - libglib=2.72.1=hfbcb929_0
-  - libiconv=1.16=haf1e3a3_0
-  - liblapack=3.9.0=16_osx64_openblas
-  - libnetcdf=4.8.1=nompi_hebd45d5_104
-  - libnghttp2=1.47.0=h7cbc4dc_1
-  - libopenblas=0.3.21=openmp_h947e540_2
-  - libpng=1.6.37=h5481273_4
-  - libsqlite=3.39.2=h5a3d3bf_1
-  - libssh2=1.10.0=h7535e13_3
-  - libtiff=4.4.0=h5e0c7b4_3
-  - libwebp-base=1.2.4=h775f41a_0
-  - libxcb=1.13=h0d85af4_1004
-  - libzip=1.9.2=h3ad4413_1
-  - libzlib=1.2.12=hfe4f2af_2
-  - llvm-openmp=14.0.4=ha654fa7_0
-  - lz4-c=1.9.3=he49afe7_1
-  - matplotlib-base=3.5.3=py39h03b9044_1
-  - mdtraj=1.9.7=py39h996af62_1
-  - munkres=1.1.4=pyh9f0ad1d_0
-  - ncurses=6.3=h96cf925_1
-  - netcdf-fortran=4.6.0=nompi_h3d6141d_100
-  - networkx=2.8.6=pyhd8ed1ab_0
-  - numexpr=2.8.3=py39hf72b562_0
-  - numpy=1.23.2=py39h62c883e_0
-  - ocl_icd_wrapper_apple=1.0.0=hbcb3906_0
-  - openeye-toolkits=2022.1.1=py39_0
-  - openff-forcefields=2.0.0=pyh6c4a22f_0
-  - openff-toolkit=0.10.6=pyhd8ed1ab_0
-  - openff-toolkit-base=0.10.6=pyhd8ed1ab_0
-  - openjpeg=2.5.0=h5d0d7b0_1
-  - openmm=7.7.0=py39h8d72adf_0_khronos
-  - openssl=1.1.1q=hfe4f2af_0
-  - packaging=21.3=pyhd8ed1ab_0
-  - packmol=20.010=h508aa58_0
-  - pandas=1.4.3=py39hf72b562_0
-  - parmed=3.4.3=py39hfd1d529_2
-  - pcre=8.45=he49afe7_0
-  - perl=5.32.1=2_h0d85af4_perl5
-  - pillow=9.2.0=py39h4d560c1_2
-  - pip=22.2.2=pyhd8ed1ab_0
-  - pixman=0.40.0=hbcb3906_0
-  - pluggy=1.0.0=py39h6e9494a_3
-  - pthread-stubs=0.4=hc929b4f_1001
-  - py=1.11.0=pyh6c4a22f_0
-  - pycairo=1.21.0=py39ha25c624_1
-  - pyparsing=3.0.9=pyhd8ed1ab_0
-  - pytables=3.7.0=py39hc294f97_2
-  - pytest=7.1.2=py39h6e9494a_0
-  - python=3.9.13=h57e37ff_0_cpython
-  - python-constraint=1.4.0=py_0
-  - python-dateutil=2.8.2=pyhd8ed1ab_0
-  - python_abi=3.9=2_cp39
-  - pytz=2022.2.1=pyhd8ed1ab_0
-  - rdkit=2022.03.5=py39hc2aa9ed_0
-  - readline=8.1.2=h3899abd_0
-  - reportlab=3.5.68=py39hf37cc50_1
-  - scipy=1.9.0=py39h29d19b3_0
-  - setuptools=65.2.0=py39h6e9494a_0
-  - six=1.16.0=pyh6c4a22f_0
-  - smirnoff99frosst=1.1.0=pyh44b312d_0
-  - snappy=1.1.9=h6e38e02_1
-  - sqlalchemy=1.4.40=py39h6218fd2_0
-  - sqlite=3.39.2=hd9f0692_1
-  - tk=8.6.12=h5dbffcc_0
-  - tomli=2.0.1=pyhd8ed1ab_0
-  - typing-extensions=4.3.0=hd8ed1ab_0
-  - typing_extensions=4.3.0=pyha770c72_0
-  - tzdata=2022c=h191b570_0
-  - unicodedata2=14.0.0=py39h63b48b0_1
-  - wheel=0.37.1=pyhd8ed1ab_0
-  - xmltodict=0.13.0=pyhd8ed1ab_0
-  - xorg-kbproto=1.0.7=h35c211d_1002
-  - xorg-libice=1.0.10=h0d85af4_0
-  - xorg-libsm=1.2.3=h0d85af4_1000
-  - xorg-libx11=1.7.2=h0d85af4_0
-  - xorg-libxau=1.0.9=h35c211d_0
-  - xorg-libxdmcp=1.1.3=h35c211d_0
-  - xorg-libxext=1.3.4=h0d85af4_1
-  - xorg-libxt=1.2.1=h0d85af4_2
-  - xorg-xextproto=7.3.0=h35c211d_1002
-  - xorg-xproto=7.0.31=h35c211d_1007
-  - xz=5.2.6=h775f41a_0
-  - zipp=3.8.1=pyhd8ed1ab_0
-  - zlib=1.2.12=hfe4f2af_2
-  - zstd=1.5.2=hfa58983_4
-  - pip:
-    - amberlite==22.0
-    - amberutils==21.0
-    - mmpbsa-py==16.0
-    - packmol-memgen==1.2.3rc0
-    - pdb4amber==22.0
-    - pytraj==2.0.6
-    - sander==22.0
+  - python
+  - pip
+  - ambertools
+  - mdtraj
+  - numpy
+  - openeye-toolkits
+  - openff-toolkit =0.10.6
+  - openmm
+  - rdkit