diff --git a/.github/workflows/conda.yml b/.github/workflows/conda.yml index b641fd520..2d7f91a7e 100644 --- a/.github/workflows/conda.yml +++ b/.github/workflows/conda.yml @@ -41,7 +41,6 @@ jobs: python-libraries/nanover-openmm/conda \ python-libraries/nanover-ase/conda \ python-libraries/nanover-mdanalysis/conda \ - python-libraries/nanover-lammps/conda \ python-libraries/nanover-omni/conda \ python-libraries/nanover-jupyter/conda \ python-libraries/nanover-server/conda @@ -78,7 +77,7 @@ jobs: with: name: conda-packages - name: Install NanoVer - run: conda install -y -c conda-forge -c ./conda-bld mpi4py nanover-server nanover-lammps + run: conda install -y -c conda-forge -c ./conda-bld nanover-server - name: Install tests dependancies run: python -m pip install -r python-libraries/requirements.test - name: Parallel tests diff --git a/.github/workflows/tests.yml b/.github/workflows/tests.yml index 2f7842a8e..b224f97b8 100644 --- a/.github/workflows/tests.yml +++ b/.github/workflows/tests.yml @@ -41,7 +41,7 @@ jobs: auto-update-conda: true miniforge-version: latest - name: Install nanover dependancies - run: conda install -y mpi4py openmm + run: conda install -y openmm - name: Install tests dependancies run: python -m pip install -r python-libraries/requirements.test - name: Compile (mypy requires --no-edit) diff --git a/.gitignore b/.gitignore index 408d0dae7..b1d1ec620 100644 --- a/.gitignore +++ b/.gitignore @@ -46,5 +46,3 @@ examples/ase/neuraminidase_nanover.xml examples/fundamentals/.ipynb_checkpoints/ examples/examples/lmp - -examples/examples/log\.lammps diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml deleted file mode 100644 index 5b4944ada..000000000 --- a/.gitlab-ci.yml +++ /dev/null @@ -1,151 +0,0 @@ -image: intangiblerealitieslab/conda-light-39 -stages: - - stage1 - - test_python - - deploy - -variables: - python_version: "3.9" - min_python_version: "3.7" - build_command: "conda build --prefix-length=100 --no-test --no-anaconda-upload " - mypy_command: mypy --ignore-missing-imports --show-error-codes ./python-libraries/nanover-core/src/nanover/ ./python-libraries/nanover-ase/src/nanover/ ./python-libraries/nanover-essd/src/nanover/ ./python-libraries/nanover-mdanalysis/src/nanover/ ./python-libraries/nanover-openmm/src/nanover/ ./python-libraries/nanover-lammps/src/nanover/ ./python-libraries/prototypes/ - -release: - image: intangiblerealitieslab/dotnet-conda - stage: deploy - only: - - master - - develop - artifacts: - paths: - - python-libraries - - csharp-libraries/NanoVer.Protocol/bin/Release - script: - - conda install -c conda-forge mpi4py - - ./compile.sh - -# triggers a build of the nanover documentation repo. -trigger_docs_build: - stage: deploy - script: - - "curl -X POST -F token=${DOCS_TRIGGER_TOKEN} -F ref=master https://gitlab.com/api/v4/projects/11677300/trigger/pipeline" - -test_python: - stage: test_python - before_script: - - mamba install -c conda-forge -c ./conda-bld ${PIN_VERSIONS} mpi4py nanover-server nanover-lammps - - python -m pip install -r python-libraries/requirements.test - script: - - python -m pytest --cov=nanover python-libraries -n auto -m 'not serial' --junitxml=report_not_serial.xml - - python -m pytest --cov=nanover --cov-append python-libraries -n0 -m 'serial' --junitxml=report_serial.xml - - coverage html - - coverage xml - - artifacts: - paths: - - htmlcov - - csharp-libraries/NanoVer.Protocol/bin/Release - reports: - junit: - - report_not_serial.xml - - report_serial.xml - cobertura: - - coverage.xml - -test_python_minimum: - stage: test_python - image: intangiblerealitieslab/conda-light-37 - variables: - python_version: "3.7" - before_script: - # we pin openmpi because openmpi=4.1.3 does not install libmpi.so.40 that - # mpi4py=3.1.3 seems to require. The solution is taken from - # https://github.com/theislab/cellrank/issues/864 - - export PIN_VERSIONS="python=$python_version ase=3.21.0 openmm=7.4.0 openmpi=4.1.2" - - mamba install -c omnia -c conda-forge -c ./conda-bld ${PIN_VERSIONS} mpi4py nanover-server nanover-lammps - - python -m pip install -r python-libraries/requirements.test - script: - - python -m pytest python-libraries -n auto -m 'not serial' --junitxml=report_not_serial_minimum.xml - - python -m pytest python-libraries -n0 -m 'serial' --junitxml=report_serial_minimum.xml - artifacts: - reports: - junit: - - report_not_serial_minimum.xml - - report_serial_minimum.xml - -mypy_types: - stage: test_python - before_script: - - mamba install -c omnia -c conda-forge -c ./conda-bld ${PIN_VERSIONS} mpi4py - - python -m pip install -r python-libraries/requirements.test - script: - - $mypy_command - -test_dotnet: - image: mcr.microsoft.com/dotnet/sdk:2.1 - stage: stage1 - variables: - test_path: "csharp-libraries" - script: - - ./compile.sh --no-python - - "cd $test_path" - - dotnet add NanoVer.Protocol.Test package JunitXml.TestLogger - - dotnet add Essd.Test package JunitXml.TestLogger - - dotnet test --logger:"junit;LogFilePath=..\artifacts\{assembly}-test-result.xml;MethodFormat=Class;FailureBodyFormat=Verbose" - artifacts: - reports: - junit: - - ./**/*test-result.xml - -test_compile_python: - stage: stage1 - before_script: - - mamba install -c conda-forge mpi4py openmm - script: - - ./compile.sh --no-dotnet - -build_conda: - stage: stage1 - script: - # Test that the repo is sane and does not contain superfluous __init__ file - - bash maintainers/check_extra_init_files.sh - # We use the number of commits in the branch to set the version number. - - export NANOVER_BUILD_VERSION="0.1.$(git rev-list --count HEAD)" - - export NANOVER_LICENSE_PATH="$(readlink -f LICENSE)" - - export MIN_PYTHON_VERSION=$min_python_version - # Configure the environment. We need conda-forge and omnia to get the - # science related packages (openmm, ase, mdanalysis) - - conda config --env --add channels conda-forge - - conda config --env --add channels omnia - - mamba install python=$python_version conda-build grpcio-tools conda-verify - # Compiling the prototypes - - python python-libraries/nanover-core/setup.py compile_proto --proto-dir=protocol - # The order of the packages is defined by their requirements. - - | - $build_command \ - python-libraries/nanover-essd/conda \ - python-libraries/nanover-core/conda \ - python-libraries/nanover-openmm/conda \ - python-libraries/nanover-ase/conda \ - python-libraries/nanover-mdanalysis/conda \ - python-libraries/nanover-lammps/conda \ - python-libraries/nanover-server/conda - - cp -r /miniconda/conda-bld . - artifacts: - paths: - - conda-bld - -upload_conda: - stage: deploy - only: - - master - script: - - mamba install -c conda-forge anaconda - # The login token may be used by a failed build already. If we are asked - # if we want it back, we say yes. Hence the echo Y. - - echo Y | anaconda login --username irl_bot --password $ANACONDA_PASSWORD - # Anaconda will complain if the given version of a package is already - # there. Until we have some visioning, we force the upload. - - anaconda upload --user irl conda-bld/noarch/nanover-*.tar.bz2 --force - # Do not fail the build if we cannot logout. - - anaconda logout || echo "Could not logout. Too bad." diff --git a/.gitlab/issue_templates/Bug.md b/.gitlab/issue_templates/Bug.md deleted file mode 100644 index 3103ac955..000000000 --- a/.gitlab/issue_templates/Bug.md +++ /dev/null @@ -1,30 +0,0 @@ -### Summary - -(Summarize the bug encountered concisely) - -### Steps to reproduce - -(How one can reproduce the issue - this is very important) - -### Example Input - -(Provide example input to reproduce the bug) - -### What is the current *bug* behavior? - -(What actually happens) - -### What is the expected *correct* behavior? - -(What you should see instead) - -### Relevant logs and/or screenshots - -(Paste any relevant logs - please use code blocks (```) to format console output, -logs, and code as it's very hard to read otherwise.) - -### Possible fixes - -(If you can, link to the line of code that might be responsible for the problem) - -/label ~bug diff --git a/.gitlab/issue_templates/Feature Proposal.md b/.gitlab/issue_templates/Feature Proposal.md deleted file mode 100644 index eeb90da5c..000000000 --- a/.gitlab/issue_templates/Feature Proposal.md +++ /dev/null @@ -1,24 +0,0 @@ -### Problem to solve - - - -### Intended users - - - -### Further details - - - -### Proposal - - - -### Documentation - - - -Add a description of your merge request here. - -## General checklist - -- [ ] Documentation created/updated. -- [ ] Tests added for this feature/bug. -- [ ] Test coverage not reduced by this feature/bug. -- [ ] Conforms to the appropriate styles. - -/label ~feature diff --git a/README.md b/README.md index c6def8ec9..cfa68fe86 100755 --- a/README.md +++ b/README.md @@ -81,7 +81,6 @@ page in our documentation for detailed instructions on installing NanoVer. * Activate the conda environment: `conda activate nanover-dev` * Install the required conda packages: `conda install -c conda-forge openmm MDAnalysis MDAnalysisTests ase` * Compile the protocol and install the NanoVer libraries in your conda environment: `./win_compile.ps1`. If you do not plan on modifying the python packages, run `./win_compile.ps1 -noedit` instead. Otherwise, by default, the nanover packages will be installed in edit mode (`pip install -e`) meaning that changes in the `nanover-protocol` directory will be directly reflected in your python environment. -* The `nanover-lammps` module and its tests require MPI to be installed. Download and install Microsoft MPI from https://docs.microsoft.com/en-us/message-passing-interface/microsoft-mpi ### Mac and Linux @@ -194,11 +193,9 @@ This project has been made possible by the following open source projects. We gr * [gRPC](https://grpc.io/) (Apache v2) - Communication protocol. * [ASE](https://wiki.fysik.dtu.dk/ase/) (LGPLv3): Atomic simulation environment used for running simulations ([citation](https://iopscience.iop.org/article/10.1088/1361-648X/aa680e)). * [OpenMM](http://openmm.org/) (MIT, LGPLv3): GPU accelerated molecular mechanics library ([citation](https://simtk.org/plugins/publications/index.php/?group_id=161)). -* [LAMMPS](https://lammps.sandia.gov/) (GPLv2): Molecular mechanics library ([citation](https://lammps.sandia.gov/cite.html)). * [MDAnalysis](https://www.mdanalysis.org/) (GPLv2): Molecular dynamics analysis library ([citations](https://www.mdanalysis.org/pages/citations/)). * [NGLView](https://nglviewer.org/#nglview) (MIT): IPython/Jupyter widget to interactively view structures and trajectories ([citations](http://nglviewer.org/nglview/latest/#cite)). * [python-osc](https://pypi.org/project/python-osc/) (Public domain) - Open sound control library. -* [MPI4Py](https://mpi4py.readthedocs.io/en/stable/index.html) ([BSD 2-clause license](https://bitbucket.org/mpi4py/mpi4py/src/master/LICENSE.rst)): MPI library for python, used with LAMMPS ([citation](https://mpi4py.readthedocs.io/en/stable/citing.html)). * [Numpy](https://numpy.org/) (BSD) - Numerical computation library. * [Netifaces](https://pypi.org/project/netifaces/) (MIT) - Portable library for accessing network interface information. * [Pytest](https://docs.pytest.org/en/latest/) (MIT) - Python testing framework diff --git a/compile.sh b/compile.sh index d5c2b429b..fc6dee9d2 100755 --- a/compile.sh +++ b/compile.sh @@ -43,16 +43,6 @@ if [[ ! -z "${edit_option}" ]]; then fi if [[ $with_python == true ]]; then - # mpi4py (required for nanover-lammps) needs MPI to be installed on the system. - python -c "import mpi4py" 2>&1 >/dev/null || { - announce "The mpi4py library is required but cannot be found." - announce "Because it requires a system library, it is not installed by this" - announce "script; you have to install it yourself." - announce "If you are using conda, install mpi4py by running" - announce "conda install -c conda-forge mpi4py" - exit 1 - } - announce "Installing python requirements" python -m pip install -r ./python-libraries/nanover-core/requirements.txt ${user_option} diff --git a/examples/lammps/data.peptide b/examples/lammps/data.peptide deleted file mode 100644 index f9dfb6e48..000000000 --- a/examples/lammps/data.peptide +++ /dev/null @@ -1,6531 +0,0 @@ -LAMMPS Description - - 2004 atoms - 1365 bonds - 786 angles - 207 dihedrals - 12 impropers - - 14 atom types - 18 bond types - 31 angle types - 21 dihedral types - 2 improper types - - 36.840194 64.211560 xlo xhi - 41.013691 68.385058 ylo yhi - 29.768095 57.139462 zlo zhi - -Masses - - 1 12.0110 - 2 12.0110 - 3 15.9990 - 4 1.0080 - 5 14.0070 - 6 12.0110 - 7 12.0110 - 8 12.0110 - 9 15.9990 - 10 1.0080 - 11 1.0080 - 12 32.0660 - 13 16.0000 - 14 1.0100 - -Pair Coeffs - - 1 0.110000 3.563595 0.110000 3.563595 - 2 0.080000 3.670503 0.010000 3.385415 - 3 0.120000 3.029056 0.120000 2.494516 - 4 0.022000 2.351973 0.022000 2.351973 - 5 0.200000 3.296325 0.200000 2.761786 - 6 0.020000 4.053589 0.010000 3.385415 - 7 0.055000 3.875410 0.010000 3.385415 - 8 0.070000 3.550053 0.070000 3.550053 - 9 0.152100 3.153782 0.152100 3.153782 - 10 0.046000 0.400014 0.046000 0.400014 - 11 0.030000 2.420037 0.030000 2.420037 - 12 0.450000 3.563595 0.450000 3.563595 - 13 0.152100 3.150570 0.152100 3.150570 - 14 0.046000 0.400014 0.046000 0.400014 - -Bond Coeffs - - 1 249.999999 1.490000 - 2 620.000001 1.230000 - 3 370.000000 1.345000 - 4 322.000001 1.111000 - 5 319.999999 1.430000 - 6 440.000000 0.997000 - 7 222.500001 1.538000 - 8 330.000001 1.080000 - 9 230.000000 1.490000 - 10 309.000001 1.111000 - 11 305.000000 1.375000 - 12 340.000001 1.080000 - 13 334.300000 1.411000 - 14 545.000001 0.960000 - 15 222.500001 1.530000 - 16 198.000000 1.818000 - 17 239.999999 1.816000 - 18 450.000000 0.957200 - -Angle Coeffs - - 1 33.000000 109.500000 30.000000 2.163000 - 2 50.000000 120.000000 0.000000 0.000000 - 3 34.000000 123.000000 0.000000 0.000000 - 4 80.000000 121.000000 0.000000 0.000000 - 5 80.000000 116.500000 0.000000 0.000000 - 6 80.000000 122.500000 0.000000 0.000000 - 7 35.500000 108.400000 5.400000 1.802000 - 8 50.000000 107.000000 0.000000 0.000000 - 9 70.000000 113.500000 0.000000 0.000000 - 10 48.000000 108.000000 0.000000 0.000000 - 11 35.000000 117.000000 0.000000 0.000000 - 12 51.800000 107.500000 0.000000 0.000000 - 13 33.430000 110.100000 22.530000 2.179000 - 14 52.000000 108.000000 0.000000 0.000000 - 15 50.000000 109.500000 0.000000 0.000000 - 16 35.000000 111.000000 0.000000 0.000000 - 17 45.800000 122.300000 0.000000 0.000000 - 18 49.300000 107.500000 0.000000 0.000000 - 19 40.000000 120.000000 35.000000 2.416200 - 20 30.000000 120.000000 22.000000 2.152500 - 21 45.200000 120.000000 0.000000 0.000000 - 22 65.000000 108.000000 0.000000 0.000000 - 23 35.500000 109.000000 5.400000 1.802000 - 24 36.000000 115.000000 0.000000 0.000000 - 25 58.350000 113.500000 11.160000 2.561000 - 26 58.000000 114.500000 0.000000 0.000000 - 27 26.500000 110.100000 22.530000 2.179000 - 28 34.000000 95.000000 0.000000 0.000000 - 29 46.100000 111.300000 0.000000 0.000000 - 30 51.500000 109.500000 0.000000 0.000000 - 31 55.000000 104.520000 0.000000 0.000000 - -Dihedral Coeffs - - 1 0.200000 1 180 1.000000 - 2 1.800000 1 0 1.000000 - 3 0.000000 1 0 1.000000 - 4 1.600000 1 0 0.500000 - 5 2.500000 2 180 0.500000 - 6 2.500000 2 180 1.000000 - 7 0.600000 1 0 1.000000 - 8 0.200000 3 0 1.000000 - 9 0.230000 2 180 1.000000 - 10 0.040000 3 0 1.000000 - 11 1.400000 1 0 1.000000 - 12 3.100000 2 180 1.000000 - 13 4.200000 2 180 1.000000 - 14 3.100000 2 180 0.500000 - 15 0.990000 2 180 1.000000 - 16 2.400000 2 180 1.000000 - 17 0.195000 3 0 1.000000 - 18 0.240000 1 180 0.500000 - 19 0.370000 3 0 0.500000 - 20 0.280000 3 0 1.000000 - 21 0.010000 3 0 1.000000 - -Improper Coeffs - - 1 120.000000 0.000000 - 2 20.000000 0.000000 - -Atoms - - 1 1 1 0.510 43.99993 58.52678 36.78550 0 0 0 - 2 1 2 -0.270 45.10395 58.23499 35.86693 0 0 0 - 3 1 3 -0.510 43.81519 59.54928 37.43995 0 0 0 - 4 1 4 0.090 45.71714 57.34797 36.13434 0 0 0 - 5 1 4 0.090 45.72261 59.13657 35.67007 0 0 0 - 6 1 4 0.090 44.66624 58.09539 34.85538 0 0 0 - 7 1 5 -0.470 43.28193 57.47427 36.91953 0 0 0 - 8 1 6 0.070 42.07157 57.45486 37.62418 0 0 0 - 9 1 1 0.510 42.19985 57.57789 39.12163 0 0 0 - 10 1 3 -0.510 41.88641 58.62251 39.70398 0 0 0 - 11 1 7 -0.180 41.25052 56.15304 37.41811 0 0 0 - 12 1 8 0.000 40.88511 55.94638 35.97460 0 0 0 - 13 1 8 -0.115 41.48305 54.96372 35.11223 0 0 0 - 14 1 8 -0.115 39.74003 56.60996 35.46443 0 0 0 - 15 1 8 -0.115 41.02111 54.75715 33.80764 0 0 0 - 16 1 8 -0.115 39.26180 56.39194 34.12024 0 0 0 - 17 1 8 0.110 39.92330 55.46092 33.27135 0 0 0 - 18 1 9 -0.540 39.48164 55.22919 31.91865 0 0 0 - 19 1 10 0.310 43.60633 56.61693 36.52744 0 0 0 - 20 1 4 0.090 41.49619 58.31145 37.30543 0 0 0 - 21 1 4 0.090 41.88498 55.29476 37.72657 0 0 0 - 22 1 4 0.090 40.30899 56.19690 38.00627 0 0 0 - 23 1 11 0.115 42.31528 54.36176 35.44606 0 0 0 - 24 1 11 0.115 39.26330 57.31216 36.13230 0 0 0 - 25 1 11 0.115 41.62695 54.10606 33.19490 0 0 0 - 26 1 11 0.115 38.42147 56.98236 33.78612 0 0 0 - 27 1 10 0.430 38.78233 55.86217 31.74004 0 0 0 - 28 1 5 -0.470 42.79933 56.56370 39.79000 0 0 0 - 29 1 7 -0.020 42.96709 56.75379 41.28116 0 0 0 - 30 1 1 0.510 43.83019 55.68988 41.92255 0 0 0 - 31 1 3 -0.510 44.98521 55.93104 42.21713 0 0 0 - 32 1 10 0.310 43.13466 55.75696 39.30966 0 0 0 - 33 1 4 0.090 42.04692 56.86721 41.83507 0 0 0 - 34 1 4 0.090 43.52938 57.66324 41.43329 0 0 0 - 35 1 5 -0.470 43.26792 54.43342 42.07043 0 0 0 - 36 1 7 -0.020 43.92411 53.28930 42.63327 0 0 0 - 37 1 1 0.510 43.51012 53.02289 44.10510 0 0 0 - 38 1 3 -0.510 42.35086 53.07863 44.50806 0 0 0 - 39 1 10 0.310 42.28859 54.34993 41.90323 0 0 0 - 40 1 4 0.090 44.98464 53.47473 42.54797 0 0 0 - 41 1 4 0.090 43.49715 52.54787 41.97419 0 0 0 - 42 1 5 -0.470 44.51925 52.64535 44.88133 0 0 0 - 43 1 6 0.070 44.47588 52.35054 46.24397 0 0 0 - 44 1 1 0.510 45.40218 53.34579 46.94730 0 0 0 - 45 1 3 -0.510 45.23520 54.55893 46.92038 0 0 0 - 46 1 7 -0.180 44.77960 50.82831 46.50232 0 0 0 - 47 1 8 0.000 43.72184 49.84551 45.98093 0 0 0 - 48 1 8 -0.115 44.14810 49.00477 44.97195 0 0 0 - 49 1 8 -0.115 42.43499 49.66652 46.53541 0 0 0 - 50 1 8 -0.115 43.26154 48.00434 44.46769 0 0 0 - 51 1 8 -0.115 41.54732 48.79670 45.95416 0 0 0 - 52 1 8 -0.115 41.98220 47.90746 44.95574 0 0 0 - 53 1 10 0.310 45.39510 52.50937 44.42482 0 0 0 - 54 1 4 0.090 43.51312 52.58974 46.67092 0 0 0 - 55 1 4 0.090 44.89709 50.54313 47.56965 0 0 0 - 56 1 4 0.090 45.72096 50.49337 46.01654 0 0 0 - 57 1 11 0.115 45.13573 49.07933 44.54134 0 0 0 - 58 1 11 0.115 42.07869 50.34816 47.29358 0 0 0 - 59 1 11 0.115 43.47793 47.29281 43.68456 0 0 0 - 60 1 11 0.115 40.52625 48.76134 46.30425 0 0 0 - 61 1 11 0.115 41.35446 47.13287 44.54059 0 0 0 - 62 1 5 -0.470 46.41448 52.86278 47.68291 0 0 0 - 63 1 6 0.070 47.25136 53.68184 48.51163 0 0 0 - 64 1 1 0.510 48.33905 54.40097 47.73886 0 0 0 - 65 1 3 -0.510 49.27132 53.85220 47.16549 0 0 0 - 66 1 7 -0.180 47.88329 52.75681 49.60227 0 0 0 - 67 1 7 -0.140 48.82515 53.51102 50.61578 0 0 0 - 68 1 12 -0.090 48.12492 55.00373 51.43039 0 0 0 - 69 1 2 -0.220 47.70783 54.12980 53.04072 0 0 0 - 70 1 10 0.310 46.67199 51.90088 47.73231 0 0 0 - 71 1 4 0.090 46.64593 54.43552 48.99310 0 0 0 - 72 1 4 0.090 48.41361 51.90817 49.11968 0 0 0 - 73 1 4 0.090 47.08748 52.35196 50.26341 0 0 0 - 74 1 4 0.090 49.16067 52.81305 51.41238 0 0 0 - 75 1 4 0.090 49.73705 53.67062 50.00155 0 0 0 - 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1839 586 14 0.417 58.76326 62.34843 48.67219 0 -1 1 - 1840 587 13 -0.834 55.82082 49.65937 30.11648 0 1 1 - 1841 587 14 0.417 56.52757 49.92139 30.70647 0 1 1 - 1842 587 14 0.417 55.68213 50.42183 56.92602 0 1 0 - 1843 588 13 -0.834 63.79581 52.53565 53.17702 0 -2 1 - 1844 588 14 0.417 36.89869 52.41207 52.35479 1 -2 1 - 1845 588 14 0.417 63.12882 51.84908 53.17487 0 -2 1 - 1846 589 13 -0.834 58.30874 56.36537 43.52715 0 0 3 - 1847 589 14 0.417 58.58025 56.80205 44.33452 0 0 3 - 1848 589 14 0.417 57.40732 56.09029 43.69457 0 0 3 - 1849 590 13 -0.834 38.42652 61.06904 33.48425 0 -2 -1 - 1850 590 14 0.417 39.08604 61.75763 33.56856 0 -2 -1 - 1851 590 14 0.417 38.90648 60.25628 33.64334 0 -2 -1 - 1852 591 13 -0.834 46.61439 51.58566 41.81121 1 -1 0 - 1853 591 14 0.417 46.97646 51.37067 42.67082 1 -1 0 - 1854 591 14 0.417 46.41089 50.73724 41.41750 1 -1 0 - 1855 592 13 -0.834 60.01555 43.31814 42.71405 1 0 1 - 1856 592 14 0.417 60.52150 42.79903 43.33920 1 0 1 - 1857 592 14 0.417 59.90024 42.74003 41.95989 1 0 1 - 1858 593 13 -0.834 44.88246 59.34852 51.75271 1 0 -1 - 1859 593 14 0.417 45.75263 59.37400 52.15069 1 0 -1 - 1860 593 14 0.417 44.67274 58.41644 51.69374 1 0 -1 - 1861 594 13 -0.834 58.22051 53.10280 51.15729 0 -1 0 - 1862 594 14 0.417 58.53381 52.60654 51.91346 0 -1 0 - 1863 594 14 0.417 58.92607 53.72100 50.96688 0 -1 0 - 1864 595 13 -0.834 52.85332 67.67658 42.66705 0 -1 0 - 1865 595 14 0.417 53.29462 67.40699 41.86157 0 -1 0 - 1866 595 14 0.417 53.28090 67.16860 43.35652 0 -1 0 - 1867 596 13 -0.834 60.42773 53.38162 37.56585 0 0 1 - 1868 596 14 0.417 60.55482 53.97513 38.30601 0 0 1 - 1869 596 14 0.417 59.53313 53.05721 37.66924 0 0 1 - 1870 597 13 -0.834 56.52028 65.87791 50.38146 0 0 1 - 1871 597 14 0.417 56.94337 66.73645 50.39389 0 0 1 - 1872 597 14 0.417 57.02985 65.35034 50.99649 0 0 1 - 1873 598 13 -0.834 54.80064 62.49993 33.68680 1 0 1 - 1874 598 14 0.417 55.58425 61.96146 33.79744 1 0 1 - 1875 598 14 0.417 55.10591 63.27334 33.21259 1 0 1 - 1876 599 13 -0.834 44.11783 61.90196 34.52932 1 1 -1 - 1877 599 14 0.417 44.98641 61.86349 34.92975 1 1 -1 - 1878 599 14 0.417 44.21923 61.44892 33.69223 1 1 -1 - 1879 600 13 -0.834 47.64060 51.80694 44.33090 -1 -1 0 - 1880 600 14 0.417 48.33775 51.24158 44.66345 -1 -1 0 - 1881 600 14 0.417 47.96940 52.69619 44.46262 -1 -1 0 - 1882 601 13 -0.834 56.93644 64.17109 32.73010 0 -2 0 - 1883 601 14 0.417 57.35484 63.79547 31.95543 0 -2 0 - 1884 601 14 0.417 57.46604 63.85913 33.46389 0 -2 0 - 1885 602 13 -0.834 40.19928 60.95715 53.68963 1 0 -1 - 1886 602 14 0.417 41.08822 60.76154 53.39341 1 0 -1 - 1887 602 14 0.417 39.80336 61.43545 52.96114 1 0 -1 - 1888 603 13 -0.834 56.02366 41.52320 41.07986 0 1 0 - 1889 603 14 0.417 55.42766 41.48842 40.33165 0 1 0 - 1890 603 14 0.417 55.93467 42.41489 41.41631 0 1 0 - 1891 604 13 -0.834 52.35261 67.43639 29.83633 -1 0 0 - 1892 604 14 0.417 53.08703 67.77971 56.69878 -1 0 -1 - 1893 604 14 0.417 51.97673 68.20568 30.26426 -1 0 0 - 1894 605 13 -0.834 51.14102 49.90060 37.90539 1 0 1 - 1895 605 14 0.417 51.41236 49.08269 37.48865 1 0 1 - 1896 605 14 0.417 50.32915 50.13989 37.45830 1 0 1 - 1897 606 13 -0.834 48.40753 57.18555 40.43062 0 0 0 - 1898 606 14 0.417 47.74030 57.19949 39.74445 0 0 0 - 1899 606 14 0.417 48.68357 58.09814 40.51553 0 0 0 - 1900 607 13 -0.834 38.43185 54.52830 40.23522 1 -2 1 - 1901 607 14 0.417 37.76601 54.24704 40.86274 1 -2 1 - 1902 607 14 0.417 37.95756 54.62565 39.40951 1 -2 1 - 1903 608 13 -0.834 52.97765 52.38562 41.57118 0 0 0 - 1904 608 14 0.417 52.16773 52.00413 41.23247 0 0 0 - 1905 608 14 0.417 53.62059 51.67937 41.50742 0 0 0 - 1906 609 13 -0.834 52.82978 61.35779 35.40768 0 1 -2 - 1907 609 14 0.417 53.63682 61.71145 35.03372 0 1 -2 - 1908 609 14 0.417 53.10766 60.57217 35.87865 0 1 -2 - 1909 610 13 -0.834 55.37636 43.79165 30.66790 0 0 0 - 1910 610 14 0.417 55.82860 43.25432 31.31827 0 0 0 - 1911 610 14 0.417 55.97415 44.52040 30.50110 0 0 0 - 1912 611 13 -0.834 37.90570 54.55715 45.50029 1 -2 -1 - 1913 611 14 0.417 37.12871 54.09851 45.18066 1 -2 -1 - 1914 611 14 0.417 38.24821 53.99402 46.19441 1 -2 -1 - 1915 612 13 -0.834 60.01324 50.96528 45.16358 1 1 0 - 1916 612 14 0.417 59.85669 51.13906 44.23539 1 1 0 - 1917 612 14 0.417 59.48415 50.19096 45.35532 1 1 0 - 1918 613 13 -0.834 38.84394 52.32942 30.93040 2 1 0 - 1919 613 14 0.417 38.51878 51.61086 30.38802 2 1 0 - 1920 613 14 0.417 38.41000 53.10831 30.58218 2 1 0 - 1921 614 13 -0.834 38.99542 61.66171 44.80992 1 0 2 - 1922 614 14 0.417 38.78488 60.74588 44.99207 1 0 2 - 1923 614 14 0.417 39.68427 61.62223 44.14648 1 0 2 - 1924 615 13 -0.834 57.70791 41.72720 55.47643 0 1 -2 - 1925 615 14 0.417 57.25844 41.36846 56.24163 0 1 -2 - 1926 615 14 0.417 57.00496 41.93588 54.86116 0 1 -2 - 1927 616 13 -0.834 58.08999 54.20225 35.53764 0 -1 0 - 1928 616 14 0.417 58.28608 53.46338 36.11372 0 -1 0 - 1929 616 14 0.417 57.15628 54.11553 35.34551 0 -1 0 - 1930 617 13 -0.834 53.05217 52.71850 54.07873 0 0 -1 - 1931 617 14 0.417 52.72353 53.45661 54.59199 0 0 -1 - 1932 617 14 0.417 52.69237 51.94509 54.51306 0 0 -1 - 1933 618 13 -0.834 49.92059 65.13477 35.13462 0 1 1 - 1934 618 14 0.417 50.86780 65.25694 35.19866 0 1 1 - 1935 618 14 0.417 49.79534 64.18846 35.20565 0 1 1 - 1936 619 13 -0.834 41.32410 62.50943 46.98364 1 -1 0 - 1937 619 14 0.417 40.63048 62.20572 46.39807 1 -1 0 - 1938 619 14 0.417 41.96090 61.79482 46.99226 1 -1 0 - 1939 620 13 -0.834 53.94559 67.39201 49.11860 0 0 0 - 1940 620 14 0.417 54.46912 66.60137 48.98810 0 0 0 - 1941 620 14 0.417 54.03461 67.58755 50.05138 0 0 0 - 1942 621 13 -0.834 62.73724 52.28919 56.37358 -2 0 0 - 1943 621 14 0.417 61.94239 51.76764 56.26203 -2 0 0 - 1944 621 14 0.417 63.44036 51.64333 56.44233 -2 0 0 - 1945 622 13 -0.834 40.38118 67.16060 39.18721 2 1 1 - 1946 622 14 0.417 41.33280 67.21360 39.09858 2 1 1 - 1947 622 14 0.417 40.05780 67.12713 38.28691 2 1 1 - 1948 623 13 -0.834 62.86517 42.00727 34.57539 -1 0 -1 - 1949 623 14 0.417 63.37239 42.81882 34.59420 -1 0 -1 - 1950 623 14 0.417 63.40838 41.39624 34.07760 -1 0 -1 - 1951 624 13 -0.834 45.52270 49.32960 34.34348 1 -1 1 - 1952 624 14 0.417 45.92383 49.19413 33.48500 1 -1 1 - 1953 624 14 0.417 45.24004 50.24407 34.33468 1 -1 1 - 1954 625 13 -0.834 61.03811 44.77668 56.49913 1 1 0 - 1955 625 14 0.417 60.72892 43.87199 56.45248 1 1 0 - 1956 625 14 0.417 60.93423 45.11202 55.60864 1 1 0 - 1957 626 13 -0.834 37.82896 51.65548 39.75440 0 1 1 - 1958 626 14 0.417 37.05574 52.05171 39.35268 0 1 1 - 1959 626 14 0.417 38.46628 52.36806 39.80236 0 1 1 - 1960 627 13 -0.834 57.87448 65.36125 35.56679 -1 -1 0 - 1961 627 14 0.417 58.45940 64.84211 35.01489 -1 -1 0 - 1962 627 14 0.417 58.01580 66.26448 35.28319 -1 -1 0 - 1963 628 13 -0.834 41.02352 64.37669 36.41484 0 0 1 - 1964 628 14 0.417 40.85775 63.95254 37.25679 0 0 1 - 1965 628 14 0.417 41.32667 63.66948 35.84545 0 0 1 - 1966 629 13 -0.834 48.62923 67.86173 41.06030 1 0 1 - 1967 629 14 0.417 48.15680 41.13844 41.58283 1 1 1 - 1968 629 14 0.417 47.94185 67.35115 40.63246 1 0 1 - 1969 630 13 -0.834 57.99331 55.69311 47.88478 1 2 0 - 1970 630 14 0.417 57.70999 55.65425 48.79826 1 2 0 - 1971 630 14 0.417 57.37284 55.13407 47.41709 1 2 0 - 1972 631 13 -0.834 48.67013 62.47689 45.75332 -1 -1 0 - 1973 631 14 0.417 49.00300 63.35392 45.56291 -1 -1 0 - 1974 631 14 0.417 48.17776 62.23177 44.96992 -1 -1 0 - 1975 632 13 -0.834 63.70160 54.96100 33.30497 -1 0 0 - 1976 632 14 0.417 64.21034 55.41699 32.63452 -1 0 0 - 1977 632 14 0.417 36.84822 54.18301 33.51151 0 0 0 - 1978 633 13 -0.834 61.71933 50.02843 40.52579 1 0 -1 - 1979 633 14 0.417 61.89605 49.89083 39.59516 1 0 -1 - 1980 633 14 0.417 61.20325 50.83404 40.55551 1 0 -1 - 1981 634 13 -0.834 49.51254 64.46386 53.41539 0 -1 -1 - 1982 634 14 0.417 48.93704 63.81647 53.00803 0 -1 -1 - 1983 634 14 0.417 49.96102 63.98252 54.11066 0 -1 -1 - 1984 635 13 -0.834 49.54405 44.64373 31.53722 1 2 1 - 1985 635 14 0.417 49.17415 44.45447 32.39954 1 2 1 - 1986 635 14 0.417 48.78808 44.87386 30.99705 1 2 1 - 1987 636 13 -0.834 55.54392 65.92737 37.61921 0 -1 -1 - 1988 636 14 0.417 56.11408 65.75233 38.36791 0 -1 -1 - 1989 636 14 0.417 56.12096 66.32174 36.96519 0 -1 -1 - 1990 637 13 -0.834 55.12269 51.83986 35.86341 1 0 1 - 1991 637 14 0.417 55.56426 51.26412 35.23910 1 0 1 - 1992 637 14 0.417 54.23658 51.93728 35.51477 1 0 1 - 1993 638 13 -0.834 55.63681 62.23759 37.50835 1 -1 0 - 1994 638 14 0.417 55.30920 61.35525 37.33403 1 -1 0 - 1995 638 14 0.417 56.23965 62.41667 36.78672 1 -1 0 - 1996 639 13 -0.834 39.91450 42.04260 35.59226 0 0 0 - 1997 639 14 0.417 39.72903 41.27571 36.13422 0 0 0 - 1998 639 14 0.417 39.23583 42.02933 34.91737 0 0 0 - 1999 640 13 -0.834 48.26433 59.84813 40.16126 0 1 0 - 2000 640 14 0.417 48.74870 60.67004 40.23938 0 1 0 - 2001 640 14 0.417 47.50743 60.06639 39.61748 0 1 0 - 2002 641 13 -0.834 57.35097 49.28414 48.37687 1 1 1 - 2003 641 14 0.417 57.35715 48.51028 48.94022 1 1 1 - 2004 641 14 0.417 56.55074 49.75049 48.61854 1 1 1 - -Velocities - - 1 -0.000671 -0.002823 0.003832 - 2 -0.001597 0.002405 -0.003777 - 3 0.005494 0.003807 -0.002300 - 4 -0.000077 0.004524 -0.000287 - 5 0.003116 -0.007135 -0.034325 - 6 -0.006676 0.004889 -0.001939 - 7 0.003499 -0.004774 0.000159 - 8 -0.003460 0.000694 0.000994 - 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178 6 63 64 79 81 - 179 6 65 64 79 80 - 180 3 65 64 63 71 - 181 4 63 64 79 80 - 182 6 65 64 79 81 - 183 5 63 64 79 80 - 184 11 65 64 63 66 - 185 8 67 66 63 71 - 186 17 63 66 67 74 - 187 17 72 66 67 75 - 188 17 63 66 67 75 - 189 17 63 66 67 68 - 190 17 73 66 67 74 - 191 17 73 66 67 75 - 192 17 72 66 67 74 - 193 19 66 67 68 69 - 194 21 68 67 66 72 - 195 18 66 67 68 69 - 196 21 68 67 66 73 - 197 20 69 68 67 74 - 198 20 69 68 67 75 - 199 20 67 68 69 77 - 200 20 67 68 69 76 - 201 20 67 68 69 78 - 202 3 81 79 80 83 - 203 3 81 79 80 84 - 204 3 64 79 80 84 - 205 3 81 79 80 82 - 206 3 64 79 80 83 - 207 3 64 79 80 82 - -Impropers - - 1 2 7 1 8 19 - 2 1 1 2 7 3 - 3 1 9 8 28 10 - 4 2 28 9 29 32 - 5 1 30 29 35 31 - 6 2 35 30 36 39 - 7 1 37 36 42 38 - 8 2 42 37 43 53 - 9 1 44 43 62 45 - 10 2 62 44 63 70 - 11 1 64 63 79 65 - 12 2 79 64 80 81 diff --git a/examples/lammps/in.fix_python_invoke b/examples/lammps/in.fix_python_invoke deleted file mode 100644 index 816c5e14d..000000000 --- a/examples/lammps/in.fix_python_invoke +++ /dev/null @@ -1,47 +0,0 @@ -# 3d Lennard-Jones melt - -units lj -atom_style atomic - -atom_modify map array -lattice fcc 0.8442 -region box block 0 10 0 10 0 10 -create_box 1 box -create_atoms 1 box -mass 1 1.0 - -velocity all create 3.0 87287 - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify every 20 delay 0 check no - -python post_force_callback here """ -from nanover.lammps import LammpsImd -from lammps import lammps -from mpi4py import MPI -comm = MPI.COMM_WORLD -h = LammpsImd() - -def post_force_callback(lmp,v): - h.lammps_hook(lmp,comm) -""" - -fix 1 all nve -#fix 2 all python/invoke 1 end_of_step end_of_step_callback -fix 3 all python/invoke 1 post_force post_force_callback - -#dump id all atom 50 dump.melt - -#dump 2 all image 25 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -thermo 50 -run 2000000 diff --git a/examples/lammps/in.fix_python_invoke_call b/examples/lammps/in.fix_python_invoke_call deleted file mode 100644 index 6a8041110..000000000 --- a/examples/lammps/in.fix_python_invoke_call +++ /dev/null @@ -1,46 +0,0 @@ -# 3d Lennard-Jones melt - -units lj -atom_style atomic - -atom_modify map array -lattice fcc 0.8442 -region box block 0 4 0 4 0 4 -create_box 1 box -create_atoms 1 box -mass 1 3.0 - -velocity all create 3.0 87287 - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify every 20 delay 0 check no - - -python post_force_callback here """ -from lammps import lammps -from nanover.lammps import LammpsImd -h = LammpsImd() - -def post_force_callback(lmp,v): - h.lammps_hook(lmp) - -""" - -fix 1 all nve -fix 3 all python/invoke 1 post_force post_force_callback - -#dump id all atom 50 dump.melt - -#dump 2 all image 25 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -thermo 50 -run 500000 diff --git a/examples/lammps/in.peptide b/examples/lammps/in.peptide deleted file mode 100644 index f24e3d45a..000000000 --- a/examples/lammps/in.peptide +++ /dev/null @@ -1,54 +0,0 @@ -# Solvated 5-mer peptide - -units real -atom_style full - -atom_modify map array -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -thermo_style multi -thermo 50 - -python post_force_callback here """ -from nanover.lammps import LammpsImd -from lammps import lammps -from mpi4py import MPI -comm = MPI.COMM_WORLD -h = LammpsImd() - -def post_force_callback(lmp,v): - h.lammps_hook(lmp,comm) -""" - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 -fix 3 all python/invoke 1 post_force post_force_callback - -group peptide type <= 12 - -#dump 1 peptide atom 10 dump.peptide - -#dump 2 peptide image 25 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 bond atom 0.5 -#dump_modify 2 pad 3 - -#dump 3 peptide movie 25 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 bond atom 0.5 -#dump_modify 3 pad 3 - -#compute bnd all property/local btype batom1 batom2 -#dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3] - -run 300000 - diff --git a/examples/lammps/lammps_client_server.ipynb b/examples/lammps/lammps_client_server.ipynb deleted file mode 100644 index 1d12c9247..000000000 --- a/examples/lammps/lammps_client_server.ipynb +++ /dev/null @@ -1,211 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "pycharm": { - "is_executing": false - } - }, - "outputs": [], - "source": [ - "from nanover.app.client import NanoverImdClient\n", - "from nanover.ase.converter import frame_data_to_ase\n", - "import numpy as np\n", - "import subprocess\n", - "import nglview\n", - "import shlex\n", - "from nanover.nglview import NGLClient" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## Run the server" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Run the LAMMPS Lammps or OpenMM or anything else. " - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "pycharm": { - "is_executing": false - } - }, - "outputs": [], - "source": [ - "# kill previous LAMMPS process\n", - "try:\n", - " lammps_process.terminate()\n", - " lammps_process.kill()\n", - " lammps_process.wait()\n", - " print(\"LAMMPS was killed on pid\", lammps_process.pid)\n", - " del lammps_process\n", - "except NameError:\n", - " pass" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "pycharm": { - "is_executing": false - } - }, - "outputs": [], - "source": [ - "lammps_process = subprocess.Popen(['./lmp'], stdin=open('in.peptide'))\n", - "print('Started LAMMPS server')" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## Start an IMD client" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "pycharm": { - "is_executing": false - } - }, - "outputs": [], - "source": [ - "client = NGLClient(trajectory_address=(\"Localhost\",38801))\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "pycharm": { - "is_executing": false - } - }, - "outputs": [], - "source": [ - "atoms = frame_data_to_ase(client.first_frame, topology=True, positions=False)\n", - "atoms.set_positions(np.array(client.latest_frame.particle_positions) * 10)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "pycharm": { - "is_executing": false - } - }, - "outputs": [], - "source": [ - "client.view" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "pycharm": { - "is_executing": false - } - }, - "outputs": [], - "source": [ - "## Start a spring interaction" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "pycharm": { - "is_executing": false - } - }, - "outputs": [], - "source": [ - "from nanover.imd.particle_interaction import ParticleInteraction\n", - "interaction = ParticleInteraction(\"5\", \"0\", position=(0,0,0), particles=(68), scale=10, interaction_type=\"spring\")\n", - "interaction_id = client.start_interaction()\n", - "client.update_interaction(interaction_id, interaction)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "pycharm": { - "is_executing": false - } - }, - "outputs": [], - "source": [ - "client.stop_interaction(interaction_id)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "pycharm": { - "is_executing": false - } - }, - "outputs": [], - "source": [ - "client.close()" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.7.3" - }, - "pycharm": { - "stem_cell": { - "cell_type": "raw", - "metadata": { - "collapsed": false - }, - "source": [] - } - } - }, - "nbformat": 4, - "nbformat_minor": 2 -} diff --git a/python-libraries/nanover-lammps/conda/build.sh b/python-libraries/nanover-lammps/conda/build.sh deleted file mode 100644 index ee26e93b0..000000000 --- a/python-libraries/nanover-lammps/conda/build.sh +++ /dev/null @@ -1,2 +0,0 @@ -#!/bin/bash -$PYTHON -m pip install . --no-deps --ignore-installed --no-cache-dir -vvv \ No newline at end of file diff --git a/python-libraries/nanover-lammps/conda/meta.yaml b/python-libraries/nanover-lammps/conda/meta.yaml deleted file mode 100644 index 293eeccb4..000000000 --- a/python-libraries/nanover-lammps/conda/meta.yaml +++ /dev/null @@ -1,33 +0,0 @@ -package: - name: nanover-lammps - version: {{ NANOVER_BUILD_VERSION }} - -source: - path: ../ - -build: - noarch: python - number: 0 - -requirements: - build: - - python >={{ MIN_PYTHON_VERSION }} - - setuptools - - run: - - python >={{ MIN_PYTHON_VERSION }} - - nanover-core =={{ NANOVER_BUILD_VERSION }} - - numpy - #- mpi4py - -about: - home: {{ NANOVER_DOC_URL }} - license: MIT - license_file: {{ NANOVER_LICENSE_PATH }} - summary: LAMMPS bindings for NanoVer. - description: | - NanoVer is a framework for interactive molecular dynamics simulation in - virtual reality. This package provides LAMMPS bindings and servers for - NanoVer. - doc_url: {{ NANOVER_DOC_URL }} - dev_url: {{ NANOVER_REPO_URL }} diff --git a/python-libraries/nanover-lammps/maintainer/looptest.py b/python-libraries/nanover-lammps/maintainer/looptest.py deleted file mode 100644 index 2336fd583..000000000 --- a/python-libraries/nanover-lammps/maintainer/looptest.py +++ /dev/null @@ -1,24 +0,0 @@ -""" -Module containing a simple test program that tests the functionality of the LAMMPS hook, -it allows the maintainer to test the code in an loop in a non embedded python environment -by utilising the mocklammps class. -""" - -import time -from nanover.lammps import LammpsImd - - -def main(): - """ - Test call of the LAMMPS hook routine when running outside of LAMMPS. - """ - h = LammpsImd() - print("Starting Trajectory Server") - while True: - h.lammps_hook() - print("FRAME STUFF", h.frame_index, h.frame_data.raw) - time.sleep(1.0 / 10.0) - - -if __name__ == "__main__": - main() diff --git a/python-libraries/nanover-lammps/maintainer/profiling_instructions.txt b/python-libraries/nanover-lammps/maintainer/profiling_instructions.txt deleted file mode 100644 index e6bbf3512..000000000 --- a/python-libraries/nanover-lammps/maintainer/profiling_instructions.txt +++ /dev/null @@ -1,28 +0,0 @@ -To profile the lammpshoook we have to account for the fact that we are using the lammps python interpreter. - - -inside the hooks __init__ -yappi.start() -should be added as early as possible - -later inside the self.frame loop of the main lammps_hook class the following should be addeed -''' -func_stats = yappi.get_func_stats() - -if not hasattr(sys, 'argv'): - sys.argv = [''] - -try: - func_stats.save('callgrind.out', 'CALLGRIND') -except Exception as e: - logging.info("exception in printing %s", e) - -yappi.clear_stats() -logging.info("saved profiling data") -''' - -this saves the profiling data in a callgrind format. For cleaner reports consider commenting out the try_or_except -wrapping decorator - - - diff --git a/python-libraries/nanover-lammps/pyproject.toml b/python-libraries/nanover-lammps/pyproject.toml deleted file mode 100644 index 21be654bd..000000000 --- a/python-libraries/nanover-lammps/pyproject.toml +++ /dev/null @@ -1,21 +0,0 @@ -[build-system] -requires = ["setuptools", "setuptools-scm"] -build-backend = "setuptools.build_meta" - -[project] -name = "nanover-lammps" -authors = [ - {name = "Intangible Realities Lab"}, -] -description = "LAMMPS integration for NanoVer" -requires-python = ">=3.11" -dependencies = [ - "nanover", - "mpi4py", - "numpy", -] -dynamic = ["version"] - -[tool.setuptools.packages.find] -where = ["src"] # list of folders that contain the packages (["."] by default) -include = ["nanover.*"] # package names should match these glob patterns (["*"] by default) diff --git a/python-libraries/nanover-lammps/src/nanover/lammps/LammpsImd.py b/python-libraries/nanover-lammps/src/nanover/lammps/LammpsImd.py deleted file mode 100644 index cd367885e..000000000 --- a/python-libraries/nanover-lammps/src/nanover/lammps/LammpsImd.py +++ /dev/null @@ -1,455 +0,0 @@ -""" -LAMMPS python integration with NanoVer -This program can be run as a standalone using mock data or from within LAMMPS -using the python_invoke/fix command as demonstrated in the example LAMMPS inputs. -""" - -import functools -import logging -from typing import List, Optional -import numpy as np -import numpy.typing as npt - -try: - from lammps import lammps # type: ignore -except ImportError: - logging.info("lammps failed to import", exc_info=True) - -from nanover.app import NanoverImdApplication - -from nanover.trajectory import FrameData -from nanover.trajectory.frame_data import PARTICLE_POSITIONS - -# IMD related imports -from nanover.imd.imd_force import calculate_imd_force -from nanover.imd.particle_interaction import ParticleInteraction -from nanover.lammps.mock import MockLammps -from nanover.lammps.conversions import ( - ELEMENT_INDEX_MASS, - LAMMPS_UNITS_CHECK, - PLANK_VALUES, -) - - -def _try_or_except(func): - """ - Function creates an except or try for various functions to overcome the issue - of the LAMMPS interpreter not giving error messages correctly when an error is - encountered. - :param func: function to be decorated with a try or except statement - :return: the original function but decorated - """ - - @functools.wraps(func) - def wrapper(self: "LammpsImd", *args, **kwargs): - try: - return func(self, *args, **kwargs) - except Exception as e: - logging.info("Exception raised in calling function on proc %s ", self.me) - logging.info("Exception thrown %s ", func) - logging.info("Exception thrown %s ", e) - raise - - return wrapper - - -class LammpsImd: - """ - A class that can communicate with the LAMMPS program through - its python interpreter. Upon initialisation, MPI is set up along with the NanoVer server. - The LAMMPS data is collected across all processors using GATHER and SCATTER routines - that require mpi4py to respect the internal processor rank of LAMMPS. - - The variables that can currently be accessed are - x : positions - v : velocities - f : forces - - This code executes as a LAMMPS fix allowing python to be executed after the forces are calculated. - The particle positions can be extracted and the forces modified in the lammps ctypes. - - The main lammps_hook routine will check if it is being run from within LAMMPS or as a - stand alone program and determine if it should use mock variables (manipulate_dummy_arrays) - or ones available from within LAMMPS (manipulate_lammps_arrays). - """ - - need_to_collect_topology = True - - def __init__(self, port: Optional[int] = None, address: str = "[::]"): - """ - Items that should be initialised on instantiation of lammpsHook class - The MPI routines are essential to stop thread issues that cause internal - LAMMPS crashes - """ - logging.basicConfig(level=logging.INFO) - try: - from mpi4py import MPI - - self.comm = MPI.COMM_WORLD - me = MPI.COMM_WORLD.Get_rank() - nprocs = MPI.COMM_WORLD.Get_size() - self.me = me - self.nprocs = nprocs - - if me == 0: - logging.debug("MPI rank %s", me) - logging.debug("MPI n processors %s ", nprocs) - except ImportError as err: - logging.error("Didn't find mpi4py %s", err) - raise Exception( - "Failed to load load mpi4py, please make sure it is installed", err - ) - - # Start frame server, must come before MPI - if me == 0: - # TODO raise exception when this fails, i.e if port is blocked - self.server_app = NanoverImdApplication.basic_server( - name="LAMMPS-server", address=address, port=port - ) - self.frame_service = self.server_app.frame_publisher - self.imd_service = self.server_app.imd - self.frame_index = 0 - self.frame_loop = 0 - - try: - self.frame_data = FrameData() - except Exception as err: - raise Exception("Failed to load FrameData", err) - - logging.info("NanoVer Lammpshook initialised") - logging.info("Serving on %s ", port) - - # Set some variables that do not change during the simulation - self.n_atoms: Optional[int] = None - self.units = None - self.units_type: Optional[str] = None - self.force_factor: Optional[float] = None - self.distance_factor: Optional[float] = None - self.masses = None - self.atom_type = None - self.n_atoms_in_dummy = 10 - self.loop = 0 - self.md_log_frequency = 1000 - - def lammps_hook(self, lmp=None, comm=None): - """ - lammps_hook is the main routine that is run within LAMMPS MD - steps. It checks that the LAMMPS python wrapper is callable - and then attempts to extract a 3N matrix of atomic data - - :param lmp: LAMMPS object data, only populated when running from within LAMMPS - """ - - if self.need_to_collect_topology is True: - # Determine if a true lammps object is available or fall back to the test routine - self.lammps_class = self._determine_lmp_status(comm, lmp) - - # Collect unchanging variables in the first MD step only (the topology loop) - ( - n_atoms, - distance_factor, - units_type, - force_factor, - ) = self._extract_fundamental_factors(self.lammps_class) - - # Collect the lammps atom types and masses for a crude topology - self.atom_type, self.masses = self._gather_lammps_particle_types( - self.lammps_class - ) - else: - # Useful to extract these in the event of MPI issues. - distance_factor = self.distance_factor - - # Extract the position matrix from lammps - positions = self._extract_positions(self.lammps_class) - - # Collect client data and return to lammps internal arrays - self._manipulate_lammps_internal_matrix( - self.lammps_class, positions, distance_factor, "f" - ) - - if self.me == 0: - # Send frame data on proc 0 only as otherwise port blocking occurs - self._collect_and_send_frame_data(positions) - - # Print regularly if python interpreter is still running - # This helps ensure that everything in lammps is continuing to run - # and that the python interpreter has not crashed - if self.me == 0: - self.frame_loop += 1 - if self.frame_loop == self.md_log_frequency: - self.frame_loop = 0 - logging.info("NanoVer enabled calculation is still running") - - self.need_to_collect_topology = False - - @property - def interactions(self) -> List[ParticleInteraction]: - """ - Returns a shallow copy of the current interactions. - This is copied from the ASE example, but reduces the abstracted degree - """ - return self.imd_service.active_interactions - - def close(self): - """ - Close ports to prevent blocking - """ - logging.debug("Closing NanoVer server") - self.server_app.close() - - @_try_or_except - def _gather_lammps_array(self, matrix_type: str, lammps_class): - """ - Gather Matrix data from all LAMMPS MPI threads - - :param matrix_type: String identifying data to transmit, e.g x, v or f - :param lammps_class: LAMMPS class that contains all the needed routines - type. - :return: 3N matrix with all the data requested - """ - - data_array = lammps_class.gather_atoms(matrix_type, 1, 3) - - return data_array - - def _gather_lammps_particle_types(self, lammps_class): - """ - Collect the particle list from LAMMPS, this may be atomistic or coarse grained - particles by looking up the ID of the atoms and that ID's corresponding mass - from the atoms_elements dict. - - :param lammps_class: LAMMPS class that contains all the needed routines - :return: 1N matrix with all the data requested - """ - # Extract the number of atoms types in the system. - ntypes = lammps_class.extract_global("ntypes", 0) - - # Extract the masses of the types, 1D float of home many - # mass types were defined in input. Indexed from 1 not zero in lammps - atom_type_mass = lammps_class.extract_atom("mass", 2) - - # Gather the atom types, 1D int of n atoms length. - atom_kind = lammps_class.gather_atoms("type", 0, 1) - - # Atom mass is indexed from 1 in lammps for some reason. - # Create a new list rounded to the nearest mass integer - if self.units_type == "lj": - # Some lennard jones calculations don't allow iteration over atom_type_mass - # This is a workaround - atom_mass_type = [0] - for i in range(ntypes): - atom_mass_type.append(12 + i) - else: - atom_mass_type = [round(x) for x in atom_type_mass[0 : ntypes + 1]] - - self._log_mpi("atom_mass_types %s", atom_mass_type) - # Convert to masses - final_masses = [atom_mass_type[particle] for particle in atom_kind] - final_masses = np.array(final_masses) - # Convert to elements - final_elements = [ELEMENT_INDEX_MASS.get(mass, 1) for mass in final_masses] - return final_elements, final_masses - - def _lammps_positions_to_frame_data( - self, frame_data: FrameData, data_array: npt.NDArray - ): - """ - Convert the flat ctype.c_double data into the frame_data format. for the moment - this assumes we are in LAMMPS real units. Its unclear at this stage if is possible - to automatically detect this if the case is otherwise. - ` - :param data_array: Data to convert - :param frame_data: frame data object - """ - - # Copy the ctype array to numpy for processing - positions = np.ctypeslib.as_array(data_array, shape=(len(data_array),)) - # Convert to nm - positions = positions / self.distance_factor - self._add_pos_to_framedata(frame_data, positions) - - def _add_pos_to_framedata(self, frame_data, positions): - frame_data.arrays[PARTICLE_POSITIONS] = positions - - def _add_interaction_to_ctype(self, interaction_forces: npt.NDArray, lammps_forces): - """ - Adds the interaction forces to the LAMMPS array - - :param interaction_forces: External (user) forces - :param lammps_forces: Internal lammps forces - :return: Combined c_type forces - """ - - # Convert units from nanover standard of kj/mol/nm to whatever units LAMMPS is using - # For real units types LAMMPS uses Kcal/mole-Angstrom 4.14 - # for kj-> Kcal and 10x for nm -> Angstrom - # Flatten array into the ctype - interaction_forces = interaction_forces.ravel() - interaction_forces = interaction_forces / self.force_factor - buffer = np.frombuffer(lammps_forces) - buffer += interaction_forces - - @_try_or_except - def _return_array_to_lammps(self, matrix_type: str, scatter_array, lammps_class): - """ - Routine to return arrays to lammps - :param matrix_type: Label for the matrix (eg. X, F, V.) - :param scatter_array: The array to be MPI scattered - :param lammp_class: the LAMMPS object - """ - lammps_class.scatter_atoms(matrix_type, 1, 3, scatter_array) - - def find_unit_type(self, lammps_class): - """ - Check the unit type collected from LAMMPS against the plank_values list and fid its index - :return: The replaced units from the list. - """ - plank_value = lammps_class.extract_global("hplanck", 1) - self._log_mpi("Plank value from lammps_internal %s ", plank_value) - plank_type = min( - range(len(PLANK_VALUES)), key=lambda i: abs(PLANK_VALUES[i] - plank_value) - ) - self._log_mpi("Key detected %s", plank_type) - return plank_type - - @_try_or_except - def _manipulate_lammps_internal_matrix( - self, lammps_class, positions, distance_factor, matrix_type - ): - """ - This groups together the routines needed to return forces to lammps, - is has been made general in case one day we and to do velocity renormalisation - or another type of manipulation. - - :param lammps_class: LAMMPS class that contains all the needed routines - :param positions_3n: Position matrix needed to calculate_imd_forces - :param matrix_type: The matrix to be scattered, usually f (forces), - but could also be V (velocities) - :return: - """ - # Collect matrix from LAMMPS - forces = self._gather_lammps_array(matrix_type, lammps_class) - - if self.n_atoms is None: - raise ValueError("Number of atoms undefined.") - # Convert the positions to a 2D, 3N array for use in calculate)imd_force - positions_3n = np.ctypeslib.as_array( - positions, shape=(self.n_atoms * 3) - ).reshape(self.n_atoms, 3) - # Convert the positions to the nanover internal so that the forces are added in the correct position - positions_3n /= self.distance_factor - # Collect interaction vector from client on process 0 - if self.me == 0: - interactions = self.interactions - # Distribute to all other processors - for i in range(1, self.nprocs): - self.comm.send(interactions, dest=i, tag=9) - - # Collect interactions on all other processes from process 0 - else: - interactions = self.comm.recv(source=0, tag=9) - - if matrix_type == "f": - # Create numpy arrays with the forces to be added - if self.masses is None: - raise ValueError - energy_kjmol, forces_kjmol = calculate_imd_force( - positions_3n, self.masses, interactions.values() - ) - self._add_interaction_to_ctype(forces_kjmol, forces) - - # Convert the positions back so that they will render correctly. - positions_3n *= self.distance_factor - self._return_array_to_lammps(matrix_type, forces, lammps_class) - - def _extract_positions(self, lammps_class): - """ - Extract the particle positions and add them to the framedata. - - Return: the positions array for use in the frame data - """ - - positions = self._gather_lammps_array("x", lammps_class) - - return positions - - def _determine_lmp_status(self, comm, lmp): - """ - Checks if the real class is being passed - If not assume we are in interactive mode and use the DummyLammps - - return: the lammps_class object - """ - if lmp is None: - print("Running without lammps, assuming interactive debugging") - try: - lammps_class = MockLammps(self.n_atoms_in_dummy) - except Exception as err: - # Many possible reasons for LAMMPS failures so for the moment catch all - raise Exception("Failed to load DummyLammps", err) - else: - # Make sure LAMMPS object is callable - try: - lammps_class = lammps(ptr=lmp, comm=comm) - except Exception as err: - # Many possible reasons for LAMMPS failures so for the moment catch all - raise Exception("Failed to load LAMMPS wrapper", err) - return lammps_class - - def _extract_fundamental_factors(self, lammps_class): - """ - Extract the fundamental unit parameters from lammps and determine the unit types from the result - this is only called in the first loop as the topology shouldn't change in MD simualtions after the - initial setup. - - :param lammps_class: - """ - units = self.find_unit_type(lammps_class) - n_atoms = lammps_class.get_natoms() - unit_check = LAMMPS_UNITS_CHECK.get(units, None) - if unit_check is None: - raise KeyError - units_type, distance_factor, force_factor = unit_check - self._log_mpi( - "units : %s %s %s %s", self.me, units_type, force_factor, distance_factor - ) - self.n_atoms = n_atoms - self.distance_factor = distance_factor - self.units_type = units_type - self.force_factor = force_factor - return n_atoms, distance_factor, units_type, force_factor - - def _collect_and_send_frame_data(self, positions): - """ - Collect all the data that had been extracted from lammps and transmit it in framedata - - :param positions: the flat (1D) positions arrays - """ - - if self.n_atoms is not None: - self.frame_data.particle_count = self.n_atoms - if self.atom_type is not None: - self.frame_data.particle_elements = self.atom_type - self._lammps_positions_to_frame_data(self.frame_data, positions) - - # Send frame data - self.frame_service.send_frame(self.frame_index, self.frame_data) - self.frame_index += 1 - - def _log_mpi(self, passed_string: str, *args, **kwargs): - """ - Wrapper function for printing on one core only - - :param passed_string: string that is to be printed - :param args: mutable objects passed - :param kwargs: immutable objects passed - """ - if self.me == 0: - logging.debug(passed_string, *args, **kwargs) - - def __enter__(self): - return self - - def __exit__(self, exc_type, exc_val, exc_tb): - self.close() diff --git a/python-libraries/nanover-lammps/src/nanover/lammps/__init__.py b/python-libraries/nanover-lammps/src/nanover/lammps/__init__.py deleted file mode 100644 index 7cb76b9d4..000000000 --- a/python-libraries/nanover-lammps/src/nanover/lammps/__init__.py +++ /dev/null @@ -1,2 +0,0 @@ -from .LammpsImd import LammpsImd -from .LammpsImd import MockLammps diff --git a/python-libraries/nanover-lammps/src/nanover/lammps/conversions.py b/python-libraries/nanover-lammps/src/nanover/lammps/conversions.py deleted file mode 100644 index c7be790ba..000000000 --- a/python-libraries/nanover-lammps/src/nanover/lammps/conversions.py +++ /dev/null @@ -1,107 +0,0 @@ -""" -Module providing conversion utilities between NanoVer and LAMMPS. -""" - -from typing import NamedTuple - -# LAMMPS works with arbitrary masses, so we need to convert it to a nuclear number -# This list is a best guess for atom types, but won't work for isotopes for now. -# see issue 82 https://gitlab.com/intangiblerealities/nanover-protocol/issues/82 -ELEMENT_INDEX_MASS = { - 1: 1, - 3: 1, - 4: 2, - 7: 3, - 9: 4, - 11: 5, - 12: 6, - 14: 7, - 16: 8, - 19: 9, - 20: 10, - 23: 11, - 24: 12, - 27: 13, - 28: 14, - 31: 15, - 32: 16, - 35: 17, - 39: 19, - 40: 18, - 45: 21, - 48: 22, - 51: 23, - 52: 24, - 55: 25, - 56: 26, - 59: 27, - 64: 29, - 65: 30, - 70: 31, - 73: 32, - 75: 33, - 79: 34, - 80: 35, - 84: 36, - 85: 37, - 88: 38, - 89: 39, -} - - -# Check what units are being used in LAMMPS using this dict -# For now support converting lj and real, for full unit list -# see https://lammps.sandia.gov/doc/units.html -# List consists of the unit type, the conversion required to convert positions to nm, -# and the conversion required to convert forces to kJ/mol/nm -class LammpsUnitConverter(NamedTuple): - type: str - positions: float - forces: float - - -# store plank values as a list so that we don't do float lookups in a dict. -LAMMPS_UNITS_CHECK = { - # Lennard jones: Is unitless, everything is set to 1 - 0: LammpsUnitConverter(type="lj", positions=1, forces=1), - # Real: - # Distance: 1 angstrom- > nm (10) - # Force: kj/mol/angstrom -> kcal/mol/nm (4.1840 *10) (Confirmed in MDanaysis) - 1: LammpsUnitConverter(type="real", positions=10, forces=41.840), - # Metal: - # Distance: angstrom -> nm, (10) - # Force: eV/angstrom -> kcal/mol/nm (96.485*10) (Confirmed in MDanalysis) - 2: LammpsUnitConverter(type="metal", positions=10, forces=964.85), - # SI: - # Distance: meters ->nm (10^-9) - # Force: Newtons q-> kcal/mol/nm (602214128999.9999) - 3: LammpsUnitConverter(type="si", positions=10**-9, forces=602214128999.9999), - # cgs: - # Distance: centemters -> nm - # Froce: dyne (1/100000 Newtons) -> kj/mol*nm - 4: LammpsUnitConverter(type="cgs", positions=10**-7, forces=6022141.289999999), - # Electron: - # Distance: Bohr -> nm - # Force: Hartree/Bohr (2625.50 / 0.0529117) -> kj/mol*nm - 5: LammpsUnitConverter(type="electron", positions=0.05529177, forces=49620.4053), - # Mirco: - # Distance: mircometers -> nm, - # Force: pircogram-micrometer/microsecond^2 -> Newtons - # (1/1000000000000 *((1/1000000)/(1/1000000)^2) -> kj/mol*nm - 6: LammpsUnitConverter(type="micro", positions=1000, forces=60221.41289999999), - # Nano: - # Distance: nanometers, - # Force: atoogram-nanometer/nanosecond^2 -> Newtons - # (1/1e-12 *((1/1e-9)/(1/1e-9)^2) -> kj/mol*nm - 7: LammpsUnitConverter(type="nano", positions=1.0, forces=602214128.9999999), -} -PLANK_VALUES = ( - 1.0, - 95.306976368, - 4.135667403e-3, - 6.62606896e-34, - 6.62606896e-27, - 0.1519829846, - 6.62606896e-13, - 6.62606896e-4, -) diff --git a/python-libraries/nanover-lammps/src/nanover/lammps/mock.py b/python-libraries/nanover-lammps/src/nanover/lammps/mock.py deleted file mode 100644 index df49b1306..000000000 --- a/python-libraries/nanover-lammps/src/nanover/lammps/mock.py +++ /dev/null @@ -1,103 +0,0 @@ -""" -Module providing a mock LAMMPS object so that the NanoVer LAMMPS flow can be tested -without LAMMPS installed. -""" - -import ctypes -from typing import List, Union, Optional - - -class MockLammps: - """ - A fake LAMMPS object intended just for unit testing the LAMMPS code - without having to have LAMMPS installed on a server - """ - - def __init__(self, n_atoms_in_dummy: Optional[int] = None): - # Set a default atom length for tests - _DEFAULT_ATOMS = 3 - self.n_atoms = ( - n_atoms_in_dummy if n_atoms_in_dummy is not None else _DEFAULT_ATOMS - ) - - def gather_atoms(self, array_type: str, _dummy_variable, _array_shape): - """ - Generates fake ctypes to mimic lammps internal pointers - - :param array_type: determines the type of data that should be replicated - :param _dummy_variable: Unused here, only relevant to lammps - :param _array_shape: Unused here, only relevant to lammps - :return: matrix data_array that contains all the mock data - """ - data_array: Union[ctypes.Array[ctypes.c_double], ctypes.Array[ctypes.c_int]] - empty_list: List = [] - if array_type == "x": - data_array = (ctypes.c_double * (3 * self.n_atoms))( - *range(3 * self.n_atoms) - ) - elif array_type == "f": - data_array = (ctypes.c_double * (3 * self.n_atoms))(*empty_list) - elif array_type == "type": - data_array = (ctypes.c_int * self.n_atoms)(*empty_list) - # All atoms have the same type for DummyLammps testing - for i in range(self.n_atoms): - data_array[i] = 1 - else: - raise Exception("Unknown array type asked for in dummyLammps.gather_atoms") - - return data_array - - def scatter_atoms(self, _array_type, _dummy_variable, _array_shape, __data_array): - """ - Mimics lammp_class.scatter_atoms, in the mock case it does nothing - Note: This can't be static as it is designed to replicate the internal LAMMPS class - """ - return None - - def extract_global(self, types: str, _number_type): - """ - Generate mock element list for testing - - replicates lammp_class.extract_global("ntypes", 0) - :param types: LAMMPS global variable that is needed - :param _number_type: unused - :return: Element list. - """ - dummy_element_list: Union[float, int] - - if types == "ntypes": - dummy_element_list = 1 - elif types == "hplanck": - dummy_element_list = 95.306976368 - else: - raise Exception( - "Unknown array type asked for in dummyLammps.extract_global" - ) - - return dummy_element_list - - def get_natoms(self): - """ - Generate mock element list for testing - """ - return self.n_atoms - - def extract_atom(self, types: str, _number_type): - """ - Generate mock element list for testing - :param types: string that indicates the info that should be passed - :param _number_type: unused parameter to indicate integer float. etc - :return: dummy_element_list - """ - if types == "mass": - # initialise mock type - dummy_element_type = ctypes.c_double * 2 - # great array of mock type - dummy_element_list = dummy_element_type() - # For some reason masses have a blank [0] value in LAMMPS - dummy_element_list[0] = 0 - dummy_element_list[1] = 1 - else: - raise Exception("Unknown array type asked for in dummyLammps.extract_atom") - - return dummy_element_list diff --git a/python-libraries/nanover-lammps/src/nanover/lammps/py.typed b/python-libraries/nanover-lammps/src/nanover/lammps/py.typed deleted file mode 100644 index e5aff4f83..000000000 --- a/python-libraries/nanover-lammps/src/nanover/lammps/py.typed +++ /dev/null @@ -1 +0,0 @@ -# Marker file for PEP 561. \ No newline at end of file diff --git a/python-libraries/nanover-lammps/tests/test_lammps_converter.py b/python-libraries/nanover-lammps/tests/test_lammps_converter.py deleted file mode 100644 index ff9694771..000000000 --- a/python-libraries/nanover-lammps/tests/test_lammps_converter.py +++ /dev/null @@ -1,105 +0,0 @@ -import pytest -import numpy as np -from nanover.lammps import LammpsImd -from nanover.lammps.mock import MockLammps -from nanover.trajectory.frame_data import PARTICLE_POSITIONS, PARTICLE_ELEMENTS -from nanover.trajectory import FrameData -import sys - - -pytestmark = pytest.mark.skipif( - sys.platform == "win32", - reason=( - "These tests can break the windows test runner on github. " - "This is tracked in issue #33: " - "." - ), -) - - -@pytest.fixture -def simple_atom_lammps_frame(): - mock = MockLammps() - data_array = mock.gather_atoms("x", "", "") - return data_array - - -@pytest.fixture -def lammps_hook(): - with LammpsImd(port=0) as hook: - yield hook - - -def test_length_lammps_atoms(simple_atom_lammps_frame, lammps_hook): - """ - Checks that the dimensionality of the position array is correctly returned for mock LAMMPS - """ - - lammps_hook.n_atoms_in_dummy = 3 - - frame_data = FrameData() - lammps_hook.distance_factor = 1.0 - lammps_hook._lammps_positions_to_frame_data(frame_data, simple_atom_lammps_frame) - assert len(frame_data.raw.arrays[PARTICLE_POSITIONS].float_values.values) == 9 - - -def test_get_atoms(lammps_hook): - """ - Checks that the atoms are correctly set withing Dummy_Lammps - """ - # Instantiate classes - mock = MockLammps(3) - # Check that get_atoms works - mock.n_atoms_in_dummy = 3 - assert mock.get_natoms() == 3 - - -def test_elements_lammps_atoms(lammps_hook): - """ - Checks that the dimensionality of the position array is correctly returned for mock LAMMPS - """ - # Instantiate classes - mock = MockLammps(3) - # Check that get_atoms works - mock.n_atoms_in_dummy = 3 - frame_data = FrameData() - atom_type, masses = lammps_hook._gather_lammps_particle_types(mock) - frame_data.arrays[PARTICLE_ELEMENTS] = atom_type - assert frame_data.raw.arrays[PARTICLE_ELEMENTS].index_values.values == [1, 1, 1] - - -def test_forces_lammps_atoms(lammps_hook): - """ - Checks that the c_type conversion of forces for mock LAMMPS - - """ - lammps_hook.force_factor = 1.0 - lammps_hook.n_atoms = 3 - mock = MockLammps() - mock.n_atomms_in_dummy = 3 - # Collect empty lammps c_type array - data_array = lammps_hook._gather_lammps_array("f", mock) - - # Set external forces as numpy array - temp_forces = np.array([1.0, 0.0, 0.0, 1.0, 0.0, 0.0, 1.0, 0.0, 0.0]) - lammps_hook._add_interaction_to_ctype(temp_forces, data_array) - # Convert back to numpy for assert - final_forces = np.ctypeslib.as_array(data_array) - assert ( - final_forces.all() - == np.array([1.0, 0.0, 0.0, 1.0, 0.0, 0.0, 1.0, 0.0, 0.0]).all() - ) - - -def test_main_hook(lammps_hook): - """ - Checks the main hook routine work with all the above commands - """ - lammps_hook.default_atoms = 3 - lammps_hook.lammps_hook() - # Get first three positions and convert to list floats - positions = lammps_hook.frame_data.raw.arrays[ - PARTICLE_POSITIONS - ].float_values.values[0:3] - positions = [float("%.1f" % x) for x in positions] - assert positions == [0.0, 0.1, 0.2] diff --git a/python-libraries/nanover-omni/conda/meta.yaml b/python-libraries/nanover-omni/conda/meta.yaml index c874ffce5..6f703b1e1 100644 --- a/python-libraries/nanover-omni/conda/meta.yaml +++ b/python-libraries/nanover-omni/conda/meta.yaml @@ -21,7 +21,6 @@ requirements: - nanover-core =={{ NANOVER_BUILD_VERSION }} - nanover-openmm =={{ NANOVER_BUILD_VERSION }} - nanover-ase =={{ NANOVER_BUILD_VERSION }} - - nanover-lammps =={{ NANOVER_BUILD_VERSION }} - nanover-mdanalysis =={{ NANOVER_BUILD_VERSION }} about: