From 3afaf2b35cab3fbe678adf28d22c078cd0f8d6f9 Mon Sep 17 00:00:00 2001 From: Aaron Virshup Date: Thu, 5 Oct 2017 10:20:14 -0700 Subject: [PATCH 1/5] Docker build updates --- .dockerignore | 1 + .gitignore | 2 +- DockerMakefiles/DockerMake.yml | 2 +- DockerMakefiles/Moldesign.yml | 26 +++++++++++++++---- DockerMakefiles/PythonTools.yml | 6 +---- DockerMakefiles/SymMol.yml | 11 +++++--- .../moldesign/moldesign.dockerignore | 22 ++++++++++++++++ .../buildfiles/moldesign/moldesign.yml | 4 +++ .../buildfiles/notebook/run_notebook.sh | 2 +- deployment/build-env.dockerfile | 3 ++- requirements.txt | 2 +- 11 files changed, 62 insertions(+), 19 deletions(-) create mode 100644 DockerMakefiles/buildfiles/moldesign/moldesign.dockerignore create mode 100644 DockerMakefiles/buildfiles/moldesign/moldesign.yml diff --git a/.dockerignore b/.dockerignore index bbff344..12ba0fb 100644 --- a/.dockerignore +++ b/.dockerignore @@ -17,3 +17,4 @@ docs/_build **/tokens **/codeship.aes **/tmp +**/Untitled*.ipynb \ No newline at end of file diff --git a/.gitignore b/.gitignore index 38acb0a..34f0134 100644 --- a/.gitignore +++ b/.gitignore @@ -20,4 +20,4 @@ moldesign/_static_data/components.ci* moldesign/_static_data/aa-variants-v1.ci* tmp *.bak - +Untitled*.ipynb diff --git a/DockerMakefiles/DockerMake.yml b/DockerMakefiles/DockerMake.yml index 1dd766a..16a6327 100644 --- a/DockerMakefiles/DockerMake.yml +++ b/DockerMakefiles/DockerMake.yml @@ -17,7 +17,7 @@ _ALL_: - moldesign_complete_py2 - moldesign_minimal - moldesign_minimal_py2 - # - moldesign_notebook + - moldesign_notebook - nucleic_acid_builder - nwchem_build - openblas diff --git a/DockerMakefiles/Moldesign.yml b/DockerMakefiles/Moldesign.yml index 0ca6287..73e9da7 100644 --- a/DockerMakefiles/Moldesign.yml +++ b/DockerMakefiles/Moldesign.yml @@ -5,12 +5,12 @@ moldesign_requirements: RUN conda install -qy -c omnia parmed biopython - moldesign_minimal_requirements: description: Base installation of the MDT library. Built from the current directory. requires: - moldesign_requirements build_directory: ../ + ignorefile: buildfiles/moldesign/moldesign.dockerignore build: | COPY requirements.txt /tmp/mdtreqs.txt RUN apt-get update \ @@ -49,12 +49,28 @@ moldesign_complete_py2: moldesign_notebook: - description: OUT OF DATE A production-ready, fully outfitted jupyter server container + description: A production-ready, fully outfitted jupyter server container requires: - moldesign_complete - notebook build: | - RUN pip install nbmolviz # == 0.7.0 + RUN adduser --disabled-password --gecos '' nbuser + RUN pip install nbmolviz==0.7.0rc4 + USER nbuser + RUN python -m nbmolviz activate --user + USER root RUN python -m moldesign copyexamples - RUN jupyter nbextension enable --python --sys-prefix widgetsnbextension \ - && jupyter nbextension enable --python --sys-prefix nbmolviz + + +moldesign_stack: + description: An extra-large image with everything needed to run the example notebooks + build_directory: buildfiles/moldesign + requires: + - moldesign_notebook + - opsin + - symmol_base + - nucleic_acid_builder + build: | + USER nbuser + RUN mkdir -p ~/.moldesign + ADD moldesign.yml ~/.moldesign/moldesign.yml diff --git a/DockerMakefiles/PythonTools.yml b/DockerMakefiles/PythonTools.yml index 5e69332..bdd2375 100644 --- a/DockerMakefiles/PythonTools.yml +++ b/DockerMakefiles/PythonTools.yml @@ -3,16 +3,12 @@ notebook: - python_deploy_base build_directory: buildfiles/notebook/ build: | - RUN conda install -yq matplotlib jupyter ipywidgets + RUN conda install -yq matplotlib jupyter ipywidgets nbformat ENTRYPOINT /run_notebook.sh EXPOSE 8888 RUN mkdir /notebooks WORKDIR /notebooks COPY run_notebook.sh /run_notebook.sh - # workaround below, not sure why it's necessary or even whose fault it is - RUN pip uninstall -y backports.ssl_match_hostname backports.shutil_get_terminal_size \ - && pip install backports.ssl_match_hostname backports.shutil_get_terminal_size - pyquante2: requires: diff --git a/DockerMakefiles/SymMol.yml b/DockerMakefiles/SymMol.yml index 637fe7c..df814f8 100644 --- a/DockerMakefiles/SymMol.yml +++ b/DockerMakefiles/SymMol.yml @@ -17,9 +17,7 @@ symmol_build: && rm -rf /var/lib/apt/lists/* /tmp/* /var/tmp/* RUN mv /src/symmol/symmol /usr/local/bin -symmol: - requires: - - deploybase +symmol_base: build: | RUN apt-get update \ && apt-get install -y --no-install-recommends \ @@ -27,4 +25,9 @@ symmol: && cleanapt copy_from: symmol_build: - /usr/local/bin/symmol: /usr/local/bin \ No newline at end of file + /usr/local/bin/symmol: /usr/local/bin + +symmol: + requires: + - deploybase + - symmol_base \ No newline at end of file diff --git a/DockerMakefiles/buildfiles/moldesign/moldesign.dockerignore b/DockerMakefiles/buildfiles/moldesign/moldesign.dockerignore new file mode 100644 index 0000000..a5b0b77 --- /dev/null +++ b/DockerMakefiles/buildfiles/moldesign/moldesign.dockerignore @@ -0,0 +1,22 @@ +**/*.pyc +**/*.pyo +.idea +**/.ipynb_checkpoints/ +**/pyquante.log +**/_docker_make_tmp +**/lastfailed +dist +build +**/*.egg-info +**/__pycache__ +moldesign/_static_data/components.ci* +moldesign/_static_data/aa-variants-v1.ci* +**/*.bak +**/.coverage +docs/_build +**/tokens +**/codeship.aes +**/tmp +**/Untitled*.ipynb +DockerMakefiles +docs diff --git a/DockerMakefiles/buildfiles/moldesign/moldesign.yml b/DockerMakefiles/buildfiles/moldesign/moldesign.yml new file mode 100644 index 0000000..a4647c9 --- /dev/null +++ b/DockerMakefiles/buildfiles/moldesign/moldesign.yml @@ -0,0 +1,4 @@ +run_local: + nab.exe: true + opsin: true + symmol: true diff --git a/DockerMakefiles/buildfiles/notebook/run_notebook.sh b/DockerMakefiles/buildfiles/notebook/run_notebook.sh index 6b4438f..ea5b1f1 100755 --- a/DockerMakefiles/buildfiles/notebook/run_notebook.sh +++ b/DockerMakefiles/buildfiles/notebook/run_notebook.sh @@ -1,3 +1,3 @@ #!/bin/bash -jupyter notebook --ip=0.0.0.0 --no-browser --port=8888 $@ +jupyter notebook --ip=0.0.0.0 --no-browser --port=8888 --allow-root $@ diff --git a/deployment/build-env.dockerfile b/deployment/build-env.dockerfile index 015f6d6..c92465d 100644 --- a/deployment/build-env.dockerfile +++ b/deployment/build-env.dockerfile @@ -1,5 +1,6 @@ FROM python:2.7-slim - +# This is the environment that "docker-make" will run in on the CI server +# The expected build context is the root of the MDT repository RUN apt-get update && apt-get install -y curl # Install docker CLI only, not the full engine diff --git a/requirements.txt b/requirements.txt index 8d020fd..36930c7 100644 --- a/requirements.txt +++ b/requirements.txt @@ -7,7 +7,7 @@ numpy >= 1.12 pathlib2 ; 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b/moldesign/_tests/test_pdb_processing.py index 7ce8f7e..701112e 100644 --- a/moldesign/_tests/test_pdb_processing.py +++ b/moldesign/_tests/test_pdb_processing.py @@ -122,6 +122,14 @@ def test_numeric_residue_name_1PYN(request, mol): assert len(contents) == 1 assert list(contents.keys())[0] == '941' + +def test_single_chain_2p8w(): + mol = mdt.read(get_data_path('2p8w.cif.bz2')) + assert mol.num_chains == 3 + assert mol.chains['C'].num_residues == 1 + assert mol.chains['C'].residues['GNP843'].num_atoms == 32 + + MISSINGRES_2JAJ = [('A', 'GLY', -4), ('A', 'PRO', -3), ('A', 'LEU', -2), ('A', 'GLY', -1), ('A', 'MET', 0), ('A', 'ALA', 1), ('A', 'GLY', 2), ('A', 'LEU', 3), ('A', 'GLY', 4), ('A', 'HIS', 5), ('A', 'PRO', 6), ('A', 'ALA', 7), From fe2720cfaf00788cdec73522cbda3d70dca9dc9c Mon Sep 17 00:00:00 2001 From: Aaron Virshup Date: Thu, 5 Oct 2017 14:01:20 -0700 Subject: [PATCH 3/5] Handle CIF fields with a single entry (which are returned as a single item, not alist) --- moldesign/interfaces/parmed_interface.py | 29 ++++++++++++++++-------- 1 file changed, 19 insertions(+), 10 deletions(-) diff --git a/moldesign/interfaces/parmed_interface.py b/moldesign/interfaces/parmed_interface.py index b5fe99f..2663265 100644 --- a/moldesign/interfaces/parmed_interface.py +++ b/moldesign/interfaces/parmed_interface.py @@ -261,23 +261,26 @@ def _reassign_chains(f, mol): """ data = mdt.interfaces.biopython_interface.get_mmcif_data(f) f.seek(0) + try: - newchain_names = set(data['_pdbx_poly_seq_scheme.asym_id']+ - data['_pdbx_nonpoly_scheme.asym_id']) + poly_seq_ids = _aslist(data['_pdbx_poly_seq_scheme.asym_id']) + nonpoly_ids = _aslist(data['_pdbx_nonpoly_scheme.asym_id']) except KeyError: return mol.copy(name=mol.name) + + newchain_names = set(poly_seq_ids + nonpoly_ids) newchains = {name: mdt.Chain(name) for name in newchain_names} residue_iterator = itertools.chain( - zip(data['_pdbx_poly_seq_scheme.mon_id'], - data['_pdbx_poly_seq_scheme.pdb_seq_num'], - data['_pdbx_poly_seq_scheme.pdb_strand_id'], - data['_pdbx_poly_seq_scheme.asym_id']), + zip(_aslist(data['_pdbx_poly_seq_scheme.mon_id']), + _aslist(data['_pdbx_poly_seq_scheme.pdb_seq_num']), + _aslist(data['_pdbx_poly_seq_scheme.pdb_strand_id']), + _aslist(data['_pdbx_poly_seq_scheme.asym_id'])), - zip(data['_pdbx_nonpoly_scheme.mon_id'], - data['_pdbx_nonpoly_scheme.pdb_seq_num'], - data['_pdbx_nonpoly_scheme.pdb_strand_id'], - data['_pdbx_nonpoly_scheme.asym_id'])) + zip(_aslist(data['_pdbx_nonpoly_scheme.mon_id']), + _aslist(data['_pdbx_nonpoly_scheme.pdb_seq_num']), + _aslist(data['_pdbx_nonpoly_scheme.pdb_strand_id']), + _aslist(data['_pdbx_nonpoly_scheme.asym_id']))) reschains = {(rname, ridx, rchain): newchains[chainid] for rname, ridx, rchain, chainid in residue_iterator} @@ -290,3 +293,9 @@ def _reassign_chains(f, mol): return mdt.Molecule(mol.atoms, name=mol.name, metadata=mol.metadata) + +def _aslist(l): + if isinstance(l, list): + return l + else: + return [l] From 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z1yHLO?@JL&Z(+@$A-`EK+#lYEn_hRq)Gw;O$X{iQP{U(wYnGQ=ORG7P@J$GfnMukN z{)_WaKZeW^F8&ISA_X%hy!~fWE7M-#vc=4@qk5gbR)!-6T>~!p-rXE~Yq;+AuB+|S zZS#G|{ZIavriGM&*L@#Dh@;1c9GqOvlv1*LSfiL3qEH%)3^okAUNb(mOtv={v=&=TBje>RW{Q{BGS8o-tkQ`;@`sBZZZ8z79UJTmdN z8FvznB|A5bFH0PuJSF`@GA95hgvOO6{@Zg1Imt5US?USvgVjXFpb4&2ZQM7Co4b%# zgPJhHhv$<5wEF$CcF`h;$$QjoKj$+z{i@B>;A%1h-F48SdxM%6%S?Y7Oz7;=yb8be^X`n z?czbJ9-Ep*#ZsCg1|tErO3nLu7;*Bs`Uw+7P>_Ars!~PuMQeE#an=L2lKSxGsxFv2ht=ZpHK~~w3abLPl#*JdqB?zVUnq;V^$js?iz7^l| z?F||tN-AJtv1XB>%&JhJvZKL8m0HR*v)DY&433PCwKOZ#FVt^8I;KYM8P>7t2H(bQ zURszWv}sqOtmYehoe6#jS_GpUv?mb82eCci|B?6lGJJ9K^KX#}sF$Ie__KzHc9Z(v zAGD#jiBAp4Wu%=})~bH~8+Z5ZNlT1$$s+YCQPG1dS#u(y68@cZuSdu~CqW?mIE#Xt z@N?xJ);IO~gvb3f97F Date: Thu, 5 Oct 2017 14:25:24 -0700 Subject: [PATCH 5/5] Fix an off-by-one error ... --- moldesign/molecules/residue.py | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/moldesign/molecules/residue.py b/moldesign/molecules/residue.py index 4bcc05e..b8325e9 100644 --- a/moldesign/molecules/residue.py +++ b/moldesign/molecules/residue.py @@ -247,11 +247,10 @@ def _is_ending_residue(self): except KeyError: # If we're here, the residue is missing some atoms. We'll fall back to checking the # next residues in line - if self.index == len(self.molecule.residues): + if self.index == len(self.molecule.residues) - 1: return True else: - print('WARNING: %s is missing expected atoms. Attempting to infer chain end' % \ - self) + print('WARNING: %s is missing expected atoms. Attempting to infer chain end' % self) nextres = self.molecule.residues[self.index + 1] return not self._same_polymer(nextres)