diff --git a/default_plugins.txt b/default_plugins.txt index 8dea0b9d7ad47f98595bd09dc4c11a1ae16cf230..6936742e727ef5b0096d6a10fa88667d22adb005 100644 --- a/default_plugins.txt +++ b/default_plugins.txt @@ -3,16 +3,16 @@ git+https://github.com/FAIRmat-NFDI/nomad-porous-materials.git@522f4a3208077f534 git+https://github.com/FAIRmat-NFDI/nomad-aitoolkit.git@b203f8eb28dc4b6771a39d5c5b7ad3d9d8583ac8 nomad-simulations==0.0.1 pynxtools[convert]==0.5.0 -git+https://github.com/nomad-coe/nomad-schema-plugin-run.git@develop -git+https://github.com/nomad-coe/nomad-schema-plugin-simulation-workflow.git@develop -git+https://github.com/nomad-coe/nomad-normalizer-plugin-bandstructure.git@develop -git+https://github.com/nomad-coe/nomad-normalizer-plugin-dos.git@develop -git+https://github.com/nomad-coe/nomad-normalizer-plugin-soap.git@develop -git+https://github.com/nomad-coe/nomad-normalizer-plugin-spectra.git@develop -git+https://github.com/nomad-coe/nomad-normalizer-plugin-system.git@develop -git+https://github.com/nomad-coe/nomad-normalizer-plugin-simulation-workflow.git@develop -git+https://github.com/nomad-coe/electronic-parsers.git@develop -git+https://github.com/nomad-coe/atomistic-parsers.git@develop -git+https://github.com/nomad-coe/workflow-parsers.git@master -git+https://github.com/nomad-coe/database-parsers.git@master +nomad-schema-plugin-run>=1.0.1 +nomad-schema-plugin-simulation-workflow>=1.0.1 +nomad-normalizer-plugin-bandstructure>=1.0 +nomad-normalizer-plugin-dos>=1.0 +nomad-normalizer-plugin-soap>=1.0 +nomad-normalizer-plugin-spectra>=1.0 +nomad-normalizer-plugin-system>=1.0 +nomad-normalizer-plugin-simulation-workflow>=1.0 +nomad-parser-plugins-electronic>=1.0 +nomad-parser-plugins-atomistic>=1.0 +nomad-parser-plugins-workflow>=1.0 +nomad-parser-plugins-database>=1.0 git+https://github.com/nomad-coe/nomad-parser-eelsdb.git@entry-point \ No newline at end of file diff --git a/gui/tests/env.js b/gui/tests/env.js index 6d9daf67d118429c034c0c42d6af65f28bb5daa3..0db9ff3262f2891f5ddb9598cffdc51535477e6d 100644 --- a/gui/tests/env.js +++ b/gui/tests/env.js @@ -4503,7 +4503,7 @@ window.nomadEnv = { "homepage": "https://github.com/nomad-coe/electronic-parsers", "name": "electronicparsers", "repository": null, - "version": "1.1" + "version": "1.0" }, "nomad_aitoolkit": { "description": "Schema and app for AI Toolkit notebooks.", diff --git a/requirements-dev.txt b/requirements-dev.txt index 06b7175a9f762c620460b1e70e276951dbff6127..9875679ca0639864d92a7025de8b1c330df968d6 100644 --- a/requirements-dev.txt +++ b/requirements-dev.txt @@ -120,7 +120,7 @@ mkdocs-material==9.5.34 # via nomad-lab (pyproject.toml) mkdocs-material-extensions==1.3.1 # via mkdocs-material, nomad-lab (pyproject.toml) mkdocs-redirects==1.2.1 # via nomad-lab (pyproject.toml) mongoengine==0.29.0 # via -r requirements.txt, nomad-lab (pyproject.toml) -mongomock==4.1.2 # via optimade, -r requirements.txt +mongomock==4.2.0.post1 # via optimade, -r requirements.txt monty==2024.7.30 # via pymatgen, -r requirements.txt more-itertools==10.5.0 # via jaraco-classes, jaraco-functools mpmath==1.3.0 # via sympy, -r requirements.txt @@ -187,7 +187,7 @@ python-logstash==0.4.6 # via -r requirements.txt, nomad-lab (pyproject.toml) python-magic==0.4.24 # via -r requirements.txt, nomad-lab (pyproject.toml) python-magic-bin==0.4.14 ; sys_platform == 'win32' # via -r requirements.txt, nomad-lab (pyproject.toml) python-multipart==0.0.9 # via -r requirements.txt, nomad-lab (pyproject.toml) -pytz==2024.2 # via mkdocs-git-revision-date-localized-plugin, pandas, -r requirements.txt, nomad-lab (pyproject.toml) +pytz==2024.2 # via mkdocs-git-revision-date-localized-plugin, mongomock, pandas, -r requirements.txt, nomad-lab (pyproject.toml) pywin32==306 ; sys_platform == 'win32' # via docker, -r requirements.txt pywin32-ctypes==0.2.3 ; sys_platform == 'win32' # via keyring pyyaml==6.0.2 # via mkdocs, mkdocs-get-deps, mkdocs-macros-plugin, pybtex, pymdown-extensions, pyyaml-env-tag, uvicorn, -r requirements.txt, nomad-lab (pyproject.toml) @@ -208,7 +208,7 @@ ruamel-yaml==0.18.6 # via jupyter-telemetry, oauthenticator, pymatgen, -r ruamel-yaml-clib==0.2.8 ; python_full_version < '3.13' and platform_python_implementation == 'CPython' # via ruamel-yaml, -r requirements.txt ruff==0.6.4 # via nomad-lab (pyproject.toml) runstats==2.0.0 # via -r requirements.txt, nomad-lab (pyproject.toml) -scikit-learn==1.5.1 # via matid, -r requirements.txt, nomad-lab (pyproject.toml) +scikit-learn==1.5.2 # via matid, -r requirements.txt, nomad-lab (pyproject.toml) scipy==1.14.1 # via ase, pymatgen, scikit-learn, -r requirements.txt, nomad-lab (pyproject.toml) secretstorage==3.3.3 ; sys_platform == 'linux' # via keyring sentinels==1.0.0 # via mongomock, -r requirements.txt diff --git a/requirements-plugins.txt b/requirements-plugins.txt index 74a5e5567833c48ae70cd3a8af859f51626314d9..67e324143afa801621d6c516054bc1320fd8780f 100644 --- a/requirements-plugins.txt +++ b/requirements-plugins.txt @@ -9,16 +9,15 @@ argon2-cffi-bindings==21.2.0 # via argon2-cffi arrow==1.3.0 # via isoduration, -c requirements-dev.txt asciitree==0.3.3 ; platform_machine == 'AMD64' or platform_machine == 'x86_64' # via zarr ase==3.22.1 # via asr, ifes-apt-tc-data-modeling, matid, nomad-lab, nomad-porous-materials, pynxtools, -c requirements-dev.txt -asr==0.4.1 # via workflowparsers +asr==0.4.1 # via nomad-parser-plugins-workflow asteval==1.0.2 # via lmfit asttokens==2.4.1 # via stack-data, -c requirements-dev.txt async-lru==2.0.4 # via jupyterlab async-property==0.2.2 # via python-keycloak, -c requirements-dev.txt -atomisticparsers @ git+https://github.com/nomad-coe/atomistic-parsers.git@52080e68b284279dcfdbc7980f3874b46a61c0af # via -r default_plugins.txt attrs==24.2.0 # via jsonschema, -c requirements-dev.txt babel==2.16.0 # via jupyterlab-server, -c requirements-dev.txt beautifulsoup4==4.12.3 # via nbconvert, -c requirements-dev.txt -bitarray==2.9.2 # via nomad-dos-fingerprints, nomad-lab, -c requirements-dev.txt +bitarray==2.9.2 # via nomad-lab, -c requirements-dev.txt bleach==6.1.0 # via nbconvert blinker==1.8.2 # via flask blosc2==2.7.1 # via tables @@ -37,7 +36,6 @@ contourpy==1.3.0 # via matplotlib, -c requirements-dev.txt cryptography==43.0.1 # via jwcrypto, rfc3161ng, -c requirements-dev.txt cycler==0.12.1 # via matplotlib, -c requirements-dev.txt dask==2024.8.1 # via hyperspy, kikuchipy, orix, pyxem, rosettasciio -databaseparsers @ git+https://github.com/nomad-coe/database-parsers.git@defb8c2604e55d9421e8dcc03e86f06752920874 # via -r default_plugins.txt debugpy==1.8.5 # via ipykernel decorator==5.1.1 # via ipyparallel, ipython, -c requirements-dev.txt defusedxml==0.7.1 # via nbconvert @@ -49,7 +47,6 @@ docstring-parser==0.16 # via nomad-lab, -c requirements-dev.txt eelsdbconverter @ git+https://github.com/nomad-coe/nomad-parser-eelsdb.git@788eb03dc71ef9b164e2a5ccb9c0209b546f5c38 # via -r default_plugins.txt elasticsearch==7.17.1 # via elasticsearch-dsl, -c requirements-dev.txt elasticsearch-dsl==7.4.0 # via nomad-lab, -c requirements-dev.txt -electronicparsers @ git+https://github.com/nomad-coe/electronic-parsers.git@807b9fceaa079c1cc787658585f576d57d548e3e # via -r default_plugins.txt entrypoints==0.4 # via ipyparallel et-xmlfile==1.1.0 # via openpyxl, -c requirements-dev.txt executing==2.1.0 # via stack-data, -c requirements-dev.txt @@ -67,7 +64,7 @@ greenlet==3.1.0 ; (python_full_version < '3.13' and platform_machine == 'AMD64') griddataformats==1.0.2 # via mdanalysis h11==0.14.0 # via httpcore, -c requirements-dev.txt h5grove==1.3.0 # via jupyterlab-h5web, -c requirements-dev.txt -h5py==3.11.0 # via electronicparsers, fabio, h5grove, hdf5plugin, hyperspy, ifes-apt-tc-data-modeling, jupyterlab-h5web, kikuchipy, nionswift, nomad-lab, orix, phonopy, pyfai, pynxtools, pynxtools-mpes, pynxtools-xps, pyxem, silx, workflowparsers, -c requirements-dev.txt +h5py==3.11.0 # via fabio, h5grove, hdf5plugin, hyperspy, ifes-apt-tc-data-modeling, jupyterlab-h5web, kikuchipy, nionswift, nomad-lab, nomad-parser-plugins-electronic, nomad-parser-plugins-workflow, orix, phonopy, pyfai, pynxtools, pynxtools-mpes, pynxtools-xps, pyxem, silx, -c requirements-dev.txt hdf5plugin==4.4.0 # via fabio hjson==3.1.0 # via nomad-lab, -c requirements-dev.txt httpcore==1.0.5 # via httpx, -c requirements-dev.txt @@ -113,7 +110,7 @@ lazy-loader==0.4 # via scikit-image llvmlite==0.43.0 # via numba lmfit==1.3.2 # via pyxem locket==1.0.0 # via partd -lxml==5.3.0 # via atomisticparsers, electronicparsers, fabio, lxml-html-clean, nomad-lab, pynxtools, workflowparsers, -c requirements-dev.txt +lxml==5.3.0 # via fabio, lxml-html-clean, nomad-lab, nomad-parser-plugins-atomistic, nomad-parser-plugins-electronic, nomad-parser-plugins-workflow, pynxtools, -c requirements-dev.txt lxml-html-clean==0.2.2 # via nomad-lab, perovskite-solar-cell-database, -c requirements-dev.txt markupsafe==2.1.5 # via jinja2, nbconvert, werkzeug, -c requirements-dev.txt matid==2.1.2 # via nomad-lab, nomad-simulations, -c requirements-dev.txt @@ -121,7 +118,7 @@ matplotlib==3.9.2 # via ase, asr, diffsims, hyperspy, kikuchipy, matplot matplotlib-inline==0.1.7 # via ipykernel, ipython matplotlib-scalebar==0.8.1 # via orix mda-xdrlib==0.2.0 # via mdanalysis, pyedr, -c requirements-dev.txt -mdanalysis==2.7.0 # via atomisticparsers, nomad-schema-plugin-simulation-workflow +mdanalysis==2.7.0 # via nomad-parser-plugins-atomistic, nomad-schema-plugin-simulation-workflow mergedeep==1.3.4 # via pynxtools, -c requirements-dev.txt mistune==3.0.2 # via nbconvert, -c requirements-dev.txt mmtf-python==1.1.3 # via mdanalysis @@ -135,7 +132,7 @@ nbconvert==7.16.4 # via jupyter, jupyter-server nbformat==5.10.4 # via jupyter-server, nbclient, nbconvert ndindex==1.8 # via blosc2 nest-asyncio==1.6.0 # via ipykernel -netcdf4==1.6.5 # via electronicparsers, -c requirements-dev.txt +netcdf4==1.6.5 # via nomad-parser-plugins-electronic, -c requirements-dev.txt networkx==3.3 # via matid, nomad-schema-plugin-simulation-workflow, pymatgen, radioactivedecay, scikit-image, -c requirements-dev.txt niondata==15.6.3 # via nionswift, nionswift-io nionswift==16.11.0 # via pynxtools-em @@ -143,16 +140,21 @@ nionswift-io==15.2.1 # via nionswift nionui==7.1.1 # via nionswift nionutils==4.11.0 # via niondata, nionswift, nionswift-io, nionui nomad-aitoolkit @ git+https://github.com/FAIRmat-NFDI/nomad-aitoolkit.git@b203f8eb28dc4b6771a39d5c5b7ad3d9d8583ac8 # via -r default_plugins.txt -nomad-dos-fingerprints @ git+https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-dos-fingerprints@6e8720a1c02cb553adfaeb5b0d81b5037dbd8054 # via nomad-normalizer-plugin-dos -nomad-normalizer-plugin-bandstructure @ git+https://github.com/nomad-coe/nomad-normalizer-plugin-bandstructure.git@6521a2bba848db8891a02576262eba8dcd4d9374 # via -r default_plugins.txt -nomad-normalizer-plugin-dos @ git+https://github.com/nomad-coe/nomad-normalizer-plugin-dos.git@30dcfd0797d8197d933e215cb15857d26a53b918 # via -r default_plugins.txt -nomad-normalizer-plugin-simulation-workflow @ git+https://github.com/nomad-coe/nomad-normalizer-plugin-simulation-workflow.git@22af484c9ff6ff0d6c26be0bac9c66fa64200235 # via -r default_plugins.txt -nomad-normalizer-plugin-soap @ git+https://github.com/nomad-coe/nomad-normalizer-plugin-soap.git@1b0e60e6bb7a75b9d7b53d6b077adf5aec7ec952 # via -r default_plugins.txt -nomad-normalizer-plugin-spectra @ git+https://github.com/nomad-coe/nomad-normalizer-plugin-spectra.git@ec147326b3485ca9c324aca8a8dea520eb01e7dc # via -r default_plugins.txt -nomad-normalizer-plugin-system @ git+https://github.com/nomad-coe/nomad-normalizer-plugin-system.git@01523ddbc85676a40af40f4747f5f13676f34c0f # via -r default_plugins.txt +nomad-dos-fingerprints==1.0.2 # via nomad-normalizer-plugin-dos +nomad-normalizer-plugin-bandstructure==1.0 # via -r default_plugins.txt +nomad-normalizer-plugin-dos==1.0 # via -r default_plugins.txt +nomad-normalizer-plugin-simulation-workflow==1.0 # via -r default_plugins.txt +nomad-normalizer-plugin-soap==1.0 # via -r default_plugins.txt +nomad-normalizer-plugin-spectra==1.0 # via -r default_plugins.txt +nomad-normalizer-plugin-system==1.0 # via -r default_plugins.txt +nomad-parser-plugins-atomistic==1.0 # via -r default_plugins.txt +nomad-parser-plugins-database==1.0 # via -r default_plugins.txt +nomad-parser-plugins-electronic==1.0 # via -r default_plugins.txt +nomad-parser-plugins-simulation==1.0.2 # via nomad-parser-plugins-atomistic, nomad-parser-plugins-electronic +nomad-parser-plugins-workflow==1.0 # via -r default_plugins.txt nomad-porous-materials @ git+https://github.com/FAIRmat-NFDI/nomad-porous-materials.git@522f4a3208077f534f1c5e886527ee2104283d0b # via -r default_plugins.txt -nomad-schema-plugin-run @ git+https://github.com/nomad-coe/nomad-schema-plugin-run.git@439a61c8edf01606af6d56dfe22e99d37eced127 # via atomisticparsers, databaseparsers, electronicparsers, nomad-schema-plugin-simulation-workflow, simulationparsers, workflowparsers, -r default_plugins.txt -nomad-schema-plugin-simulation-workflow @ git+https://github.com/nomad-coe/nomad-schema-plugin-simulation-workflow.git@cfc98d52fd814200beaed75abb6c01de9c0bada5 # via atomisticparsers, databaseparsers, electronicparsers, nomad-normalizer-plugin-simulation-workflow, workflowparsers, -r default_plugins.txt +nomad-schema-plugin-run==1.0.1 # via nomad-parser-plugins-atomistic, nomad-parser-plugins-database, nomad-parser-plugins-electronic, nomad-parser-plugins-simulation, nomad-parser-plugins-workflow, nomad-schema-plugin-simulation-workflow, -r default_plugins.txt +nomad-schema-plugin-simulation-workflow==1.0.1 # via nomad-normalizer-plugin-simulation-workflow, nomad-parser-plugins-atomistic, nomad-parser-plugins-database, nomad-parser-plugins-electronic, nomad-parser-plugins-workflow, -r default_plugins.txt nomad-simulations==0.0.1 # via -r default_plugins.txt notebook==7.1.3 # via jupyter notebook-shim==0.2.4 # via jupyterlab, notebook @@ -160,7 +162,7 @@ nptyping==1.4.4 # via nomad-lab, -c requirements-dev.txt numba==0.60.0 # via diffsims, hyperspy, kikuchipy, orix, pyxem, sparse numcodecs==0.13.0 ; platform_machine == 'AMD64' or platform_machine == 'x86_64' # via zarr numexpr==2.10.1 # via blosc2, hyperspy, pyfai, pyxem, tables -numpy==1.26.4 # via ase, blosc2, cftime, contourpy, dask, diffsims, fabio, fairmat-readers-xrd, findiff, griddataformats, h5grove, h5py, hyperspy, ifes-apt-tc-data-modeling, igor2, imageio, kikuchipy, lmfit, matid, matplotlib, mdanalysis, mrcfile, netcdf4, niondata, nionswift, nionswift-io, nionui, nomad-dos-fingerprints, nomad-lab, nptyping, numba, numcodecs, numexpr, numpy-quaternion, orix, pandas, phonopy, pyedr, pyfai, pymatgen, pynxtools, pynxtools-xps, pyxem, radioactivedecay, rdkit, rosettasciio, scikit-image, scikit-learn, scipy, silx, sparse, spglib, tables, tifffile, transforms3d, xarray, xraydb, zarr, -c requirements-dev.txt +numpy==1.26.4 # via ase, blosc2, cftime, contourpy, dask, diffsims, fabio, fairmat-readers-xrd, findiff, griddataformats, h5grove, h5py, hyperspy, ifes-apt-tc-data-modeling, igor2, imageio, kikuchipy, lmfit, matid, matplotlib, mdanalysis, mrcfile, netcdf4, niondata, nionswift, nionswift-io, nionui, nomad-lab, nptyping, numba, numcodecs, numexpr, numpy-quaternion, orix, pandas, phonopy, pyedr, pyfai, pymatgen, pynxtools, pynxtools-xps, pyxem, radioactivedecay, rdkit, rosettasciio, scikit-image, scikit-learn, scipy, silx, sparse, spglib, tables, tifffile, transforms3d, xarray, xraydb, zarr, -c requirements-dev.txt numpy-quaternion==2023.0.4 # via orix openpyxl==3.1.5 # via nomad-lab, perovskite-solar-cell-database, -c requirements-dev.txt orix==0.12.1.post0 # via diffsims, kikuchipy, pyxem @@ -169,13 +171,13 @@ packaging==24.1 # via dask, deprecation, hyperspy, ipykernel, jupyter- palettable==3.3.3 # via pymatgen, -c requirements-dev.txt pandas==2.2.2 # via eelsdbconverter, ifes-apt-tc-data-modeling, nomad-lab, panedr, pymatgen, pynxtools, radioactivedecay, xarray, -c requirements-dev.txt pandocfilters==1.5.1 # via nbconvert -panedr==0.8.0 # via atomisticparsers, nomad-lab, -c requirements-dev.txt +panedr==0.8.0 # via nomad-lab, nomad-parser-plugins-atomistic, -c requirements-dev.txt parmed==4.2.2 # via nomad-lab, -c requirements-dev.txt parso==0.8.4 # via jedi partd==1.4.2 # via dask perovskite-solar-cell-database @ git+https://github.com/FAIRmat-NFDI/nomad-perovskite-solar-cells-database.git@f394d21abafeb659729af0c94e5f90949fce01c1 # via -r default_plugins.txt pexpect==4.9.0 ; sys_platform != 'emscripten' and sys_platform != 'win32' # via ipython -phonopy==2.11.0 # via asr, workflowparsers +phonopy==2.11.0 # via asr, nomad-parser-plugins-workflow pillow==10.4.0 # via fabio, imageio, matplotlib, nionswift, rdkit, scikit-image, -c requirements-dev.txt pint==0.17 # via fairmat-readers-xrd, hyperspy, nomad-lab, pynxtools-xps, pynxtools-xrd, rosettasciio, -c requirements-dev.txt platformdirs==4.3.2 # via jupyter-core, pooch, xraydb, -c requirements-dev.txt @@ -192,7 +194,7 @@ pyasn1==0.6.1 # via pyasn1-modules, rfc3161ng, -c requirements-dev.t pyasn1-modules==0.4.1 # via rfc3161ng, -c requirements-dev.txt pybtex==0.24.0 # via pymatgen, -c requirements-dev.txt pycparser==2.22 # via cffi, -c requirements-dev.txt -pydantic==1.10.18 # via atomisticparsers, databaseparsers, electronicparsers, nomad-lab, nomad-porous-materials, workflowparsers, -c requirements-dev.txt +pydantic==1.10.18 # via nomad-lab, nomad-parser-plugins-atomistic, nomad-parser-plugins-database, nomad-parser-plugins-electronic, nomad-parser-plugins-workflow, nomad-porous-materials, -c requirements-dev.txt pyedr==0.8.0 # via panedr, -c requirements-dev.txt pyfai==2024.5.0 # via pyxem pygments==2.18.0 # via ipython, jupyter-console, nbconvert, qtconsole, -c requirements-dev.txt @@ -217,7 +219,7 @@ pytz==2024.2 # via nionswift, nomad-lab, pandas, -c requirements-de pywin32==306 ; platform_python_implementation != 'PyPy' and sys_platform == 'win32' # via jupyter-core, -c requirements-dev.txt pywinpty==2.0.13 ; os_name == 'nt' # via jupyter-server, jupyter-server-terminals, terminado pyxem==0.16.0 # via pynxtools-em -pyyaml==6.0.2 # via dask, electronicparsers, hyperspy, jupyter-events, kikuchipy, nomad-lab, phonopy, pybtex, pynxtools, pynxtools-mpes, rosettasciio, -c requirements-dev.txt +pyyaml==6.0.2 # via dask, hyperspy, jupyter-events, kikuchipy, nomad-lab, nomad-parser-plugins-electronic, phonopy, pybtex, pynxtools, pynxtools-mpes, rosettasciio, -c requirements-dev.txt pyzeo==0.1.6 # via nomad-porous-materials pyzmq==26.2.0 # via ipykernel, ipyparallel, jupyter-client, jupyter-console, jupyter-server, qtconsole qtconsole==5.5.2 # via jupyter @@ -233,12 +235,11 @@ rosettasciio==0.6 # via pynxtools-em ruamel-yaml==0.18.6 # via pymatgen, -c requirements-dev.txt ruamel-yaml-clib==0.2.8 ; python_full_version < '3.13' and platform_python_implementation == 'CPython' # via ruamel-yaml, -c requirements-dev.txt scikit-image==0.22.0 # via hyperspy, kikuchipy, pyxem -scikit-learn==1.5.1 # via kikuchipy, matid, nomad-lab, pyxem, -c requirements-dev.txt -scipy==1.14.1 # via ase, atomisticparsers, diffsims, findiff, griddataformats, hyperspy, kikuchipy, lmfit, mdanalysis, niondata, nionswift, nomad-lab, nomad-schema-plugin-simulation-workflow, orix, pyfai, pymatgen, pyxem, radioactivedecay, scikit-image, scikit-learn, sparse, xraydb, -c requirements-dev.txt +scikit-learn==1.5.2 # via kikuchipy, matid, nomad-lab, pyxem, -c requirements-dev.txt +scipy==1.14.1 # via ase, diffsims, findiff, griddataformats, hyperspy, kikuchipy, lmfit, mdanalysis, niondata, nionswift, nomad-lab, nomad-parser-plugins-atomistic, nomad-schema-plugin-simulation-workflow, orix, pyfai, pymatgen, pyxem, radioactivedecay, scikit-image, scikit-learn, sparse, xraydb, -c requirements-dev.txt send2trash==1.8.3 # via jupyter-server setuptools==73.0.1 # via pynxtools-xps, radioactivedecay silx==2.1.1 # via pyfai -simulationparsers @ git+https://github.com/nomad-coe/simulation-parsers.git@bf69fd31e16e6aa21bd819db68e905f986ebb3c7 # via atomisticparsers, electronicparsers six==1.16.0 # via anytree, asttokens, bleach, elasticsearch-dsl, pybtex, python-dateutil, rfc3339-validator, -c requirements-dev.txt sniffio==1.3.1 # via anyio, httpx, -c requirements-dev.txt soupsieve==2.6 # via beautifulsoup4, -c requirements-dev.txt @@ -276,9 +277,8 @@ webencodings==0.5.1 # via bleach, tinycss2, -c requirements-dev.txt websocket-client==1.8.0 # via jupyter-server werkzeug==3.0.4 # via flask widgetsnbextension==4.0.13 # via ipywidgets -workflowparsers @ git+https://github.com/nomad-coe/workflow-parsers.git@d903cf5f93a7ad2edcc2f6071246c50d498dd50e # via -r default_plugins.txt wrapt==1.16.0 # via nomad-lab, -c requirements-dev.txt -xarray==2024.7.0 # via nomad-lab, pynxtools, pynxtools-mpes, pynxtools-xps, workflowparsers, -c requirements-dev.txt +xarray==2024.7.0 # via nomad-lab, nomad-parser-plugins-workflow, pynxtools, pynxtools-mpes, pynxtools-xps, -c requirements-dev.txt xmltodict==0.13.0 # via fairmat-readers-xrd, ifes-apt-tc-data-modeling, pynxtools-em, pynxtools-xrd xraydb==4.5.4 # via pynxtools-em zarr==2.18.2 ; platform_machine == 'AMD64' or platform_machine == 'x86_64' # via hyperspy diff --git a/requirements.txt b/requirements.txt index 201a85a776af00a74bf71e5b1e371220ef04e79d..5dfbbb23907f8331e178bc692eba5459868ea186 100644 --- a/requirements.txt +++ b/requirements.txt @@ -91,7 +91,7 @@ matplotlib==3.9.2 # via ase, pymatgen mda-xdrlib==0.2.0 # via pyedr mistune==3.0.2 # via m2r mongoengine==0.29.0 # via nomad-lab (pyproject.toml) -mongomock==4.1.2 # via optimade +mongomock==4.2.0.post1 # via optimade monty==2024.7.30 # via pymatgen mpmath==1.3.0 # via sympy msgpack==1.1.0 # via nomad-lab (pyproject.toml) @@ -138,7 +138,7 @@ python-logstash==0.4.6 # via nomad-lab (pyproject.toml) python-magic==0.4.24 # via nomad-lab (pyproject.toml) python-magic-bin==0.4.14 ; sys_platform == 'win32' # via nomad-lab (pyproject.toml) python-multipart==0.0.9 # via nomad-lab (pyproject.toml) -pytz==2024.2 # via pandas, nomad-lab (pyproject.toml) +pytz==2024.2 # via mongomock, pandas, nomad-lab (pyproject.toml) pywin32==306 ; sys_platform == 'win32' # via docker pyyaml==6.0.2 # via pybtex, uvicorn, nomad-lab (pyproject.toml) rdflib==5.0.0 # via nomad-lab (pyproject.toml) @@ -152,7 +152,7 @@ rfc3987==1.3.8 # via jsonschema ruamel-yaml==0.18.6 # via jupyter-telemetry, oauthenticator, pymatgen ruamel-yaml-clib==0.2.8 ; python_full_version < '3.13' and platform_python_implementation == 'CPython' # via ruamel-yaml runstats==2.0.0 # via nomad-lab (pyproject.toml) -scikit-learn==1.5.1 # via matid, nomad-lab (pyproject.toml) +scikit-learn==1.5.2 # via matid, nomad-lab (pyproject.toml) scipy==1.14.1 # via ase, pymatgen, scikit-learn, nomad-lab (pyproject.toml) sentinels==1.0.0 # via mongomock six==1.16.0 # via basicauth, elasticsearch-dsl, html5lib, isodate, pybtex, python-dateutil, rdflib, rfc3339-validator, validators