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TillCyrill commited on
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6921a2b
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1 Parent(s): eb48947

testing AMBERHOME env

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Files changed (11) hide show
  1. Dockerfile +1 -1
  2. maps/atoms_name_map_for_pdb.pickle +0 -0
  3. maps/atoms_name_map_generate.pickle +0 -0
  4. maps/atoms_name_map_new.pickle +0 -0
  5. maps/atoms_residue_map.pickle +0 -0
  6. maps/atoms_residue_map_generate.pickle +0 -0
  7. maps/atoms_type_map.pickle +0 -0
  8. maps/atoms_type_map_generate.pickle +0 -0
  9. maps/map_atomType_element_names.pickle +0 -0
  10. maps/map_atomType_element_numbers.pickle +0 -0
  11. maps/map_elements_numbers_number.pickle +0 -0
Dockerfile CHANGED
@@ -21,7 +21,7 @@ WORKDIR $HOME/app
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  # Copy the current directory contents into the container at $HOME/app setting the owner to the user
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  COPY --chown=user . $HOME/app
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- ENV AMBERHOME="/usr/bin/amber22/"
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  ENV PATH="$AMBERHOME/bin:$PATH"
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  ENV PYTHONPATH="$AMBERHOME/lib/python3.10/site-packages"
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  # Copy the current directory contents into the container at $HOME/app setting the owner to the user
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  COPY --chown=user . $HOME/app
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+ ENV AMBERHOME="/usr/bin/amber22"
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  ENV PATH="$AMBERHOME/bin:$PATH"
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  ENV PYTHONPATH="$AMBERHOME/lib/python3.10/site-packages"
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maps/atoms_name_map_for_pdb.pickle CHANGED
Binary files a/maps/atoms_name_map_for_pdb.pickle and b/maps/atoms_name_map_for_pdb.pickle differ
 
maps/atoms_name_map_generate.pickle CHANGED
Binary files a/maps/atoms_name_map_generate.pickle and b/maps/atoms_name_map_generate.pickle differ
 
maps/atoms_name_map_new.pickle CHANGED
Binary files a/maps/atoms_name_map_new.pickle and b/maps/atoms_name_map_new.pickle differ
 
maps/atoms_residue_map.pickle CHANGED
Binary files a/maps/atoms_residue_map.pickle and b/maps/atoms_residue_map.pickle differ
 
maps/atoms_residue_map_generate.pickle CHANGED
Binary files a/maps/atoms_residue_map_generate.pickle and b/maps/atoms_residue_map_generate.pickle differ
 
maps/atoms_type_map.pickle CHANGED
Binary files a/maps/atoms_type_map.pickle and b/maps/atoms_type_map.pickle differ
 
maps/atoms_type_map_generate.pickle CHANGED
Binary files a/maps/atoms_type_map_generate.pickle and b/maps/atoms_type_map_generate.pickle differ
 
maps/map_atomType_element_names.pickle CHANGED
Binary files a/maps/map_atomType_element_names.pickle and b/maps/map_atomType_element_names.pickle differ
 
maps/map_atomType_element_numbers.pickle CHANGED
Binary files a/maps/map_atomType_element_numbers.pickle and b/maps/map_atomType_element_numbers.pickle differ
 
maps/map_elements_numbers_number.pickle CHANGED
Binary files a/maps/map_elements_numbers_number.pickle and b/maps/map_elements_numbers_number.pickle differ