BUG: cannot use Openmm

[jirsat]

Describe the issue:

When following installation instructions from the README, the torchexposedintegratorplugin cannot be imported. Therefore, openmm code won't work.

Reproduce the code example:

import molearn

Error message:

/opt/conda/lib/python3.9/site-packages/molearn/loss_functions/openmm_thread.py:13: UserWarning: No module named 'torchexposedintegratorplugin'. Will not be able to use openmm.
  warnings.warn(f'{e}. Will not be able to use openmm.')

Runtime information:

import sys, molearn; print(molearn.__version__); print(sys.version)

``` 2.0.1 3.9.18 | packaged by conda-forge | (main, Aug 30 2023, 03:49:32) [GCC 12.3.0] /opt/conda/lib/python3.9/site-packages/molearn/loss_functions/openmm_thread.py:13: UserWarning: No module named 'torchexposedintegratorplugin'. Will not be able to use openmm. warnings.warn(f'{e}. Will not be able to use openmm.') ```

help('modules')

``` Please wait a moment while I gather a list of all available modules... /opt/conda/lib/python3.9/site-packages/Bio/PDB/QCPSuperimposer/__init__.py:24: BiopythonDeprecationWarning: The QCPSuperimposer module will be removed soon in favor of qcprot. The API will remain largely the same. warnings.warn( /opt/conda/lib/python3.9/site-packages/Bio/SearchIO/_legacy/__init__.py:12: BiopythonDeprecationWarning: The 'Bio.SearchIO._legacy' module for parsing BLAST plain text output is deprecated and will be removed in a future release of Biopython. Consider generating your BLAST output for parsing as XML or tabular format instead. warnings.warn( /opt/conda/lib/python3.9/site-packages/Bio/Wise/__init__.py:28: BiopythonDeprecationWarning: The 'Bio.Wise' module is deprecated and will be removed in a future release of Biopython. warnings.warn( /opt/conda/lib/python3.9/site-packages/Bio/codonalign/__init__.py:23: BiopythonExperimentalWarning: Bio.codonalign is an experimental module which may undergo significant changes prior to its future official release. warnings.warn( /opt/conda/lib/python3.9/site-packages/shiboken2/files.dir/shibokensupport/feature.py:139: UserWarning: The numpy.array_api submodule is still experimental. See NEP 47. return original_import(name, *args, **kwargs) /opt/conda/lib/python3.9/site-packages/_distutils_hack/__init__.py:33: UserWarning: Setuptools is replacing distutils. warnings.warn("Setuptools is replacing distutils.") Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead. Bio cctbx json rstbx_array_family_flex_ext BioSQL cctbx_adp_restraints_ext json5 rstbx_bandpass_ext IPython cctbx_adptbx_ext jsonpointer rstbx_bpcx_detector_model_ext PIL cctbx_anharmonic_ext jsonschema rstbx_diffraction_fastbragg_ext PySide2 cctbx_array_family_flex_ext jsonschema_specifications rstbx_ext __future__ cctbx_asymmetric_map_ext jupyter rstbx_indexing_api_ext _abc cctbx_covariance_ext jupyter_client rstbx_integration_ext _aix_support cctbx_crystal_ext jupyter_core rstbx_simage_ext _argon2_cffi_bindings cctbx_dmtbx_ext jupyter_events rstbx_simulation_ext _ast cctbx_eltbx_attenuation_coefficient_ext jupyter_lsp rstbx_symmetry_constraints_ext _asyncio cctbx_eltbx_chemical_elements_ext jupyter_server runpy _bisect cctbx_eltbx_covalent_radii_ext jupyter_server_terminals sched _blake2 cctbx_eltbx_fp_fdp_ext jupyterlab scipy _bootlocale cctbx_eltbx_henke_ext jupyterlab_plotly scitbx _bootsubprocess cctbx_eltbx_icsd_radii_ext jupyterlab_pygments scitbx_array_family_flex_ext _brotli cctbx_eltbx_neutron_ext jupyterlab_server scitbx_array_family_shared_ext _bz2 cctbx_eltbx_sasaki_ext keyword scitbx_cubicle_neighbors_ext _cffi_backend cctbx_eltbx_tiny_pse_ext kiwisolver scitbx_examples_bevington_ext _codecs cctbx_eltbx_wavelengths_ext lib2to3 scitbx_fftpack_ext _codecs_cn cctbx_eltbx_xray_scattering_ext libfuturize scitbx_glmtbx_ext _codecs_hk cctbx_emma_ext libpasteurize scitbx_graphics_utils_ext _codecs_iso2022 cctbx_french_wilson_ext libtbx scitbx_iso_surface_ext _codecs_jp cctbx_geometry_ext linecache scitbx_lbfgs_ext _codecs_kr cctbx_geometry_restraints_ext locale scitbx_lbfgsb_ext _codecs_tw cctbx_large_scale_merging_ext logging scitbx_linalg_ext _collections cctbx_maptbx_bcr_bcr_ext lzma scitbx_lstbx_normal_equations_ext _collections_abc cctbx_maptbx_ext mailbox scitbx_math_ext _compat_pickle cctbx_masks_ext mailcap scitbx_minpack_ext _compression cctbx_math_ext markupsafe scitbx_r3_utils_ext _contextvars cctbx_merging_ext marshal scitbx_random_ext _crypt cctbx_miller_ext math scitbx_rigid_body_ext _csv cctbx_multipolar_ext matplotlib scitbx_sparse_ext _ctypes cctbx_orientation_ext matplotlib_inline scitbx_stl_map_ext _ctypes_test cctbx_sgtbx_asu_ext mimetypes scitbx_stl_set_ext _curses cctbx_sgtbx_ext mistune scitbx_stl_vector_ext _curses_panel cctbx_statistics_ext mmap scitbx_suffixtree_shared_ext _datetime cctbx_symmetry_search_ext mmtbx scitbx_suffixtree_single_ext _decimal cctbx_translation_search_ext mmtbx_alignment_ext scitbx_wigner_ext _distutils_hack cctbx_uctbx_ext mmtbx_building_loop_closure_ext secrets _elementtree cctbx_website mmtbx_bulk_solvent_ext select _functools cctbx_xray_ext mmtbx_cablam_align_utils_ext selectors _hashlib cctbx_xray_observations_ext mmtbx_den_restraints_ext send2trash _heapq certifi mmtbx_dssp_ext setuptools _imp cffi mmtbx_dynamics_ext shelve _io cgi mmtbx_f_model_ext shiboken2 _json cgitb mmtbx_geometry_asa_ext shiboken2_generator _locale charset_normalizer mmtbx_geometry_clash_ext shlex _lsprof chunk mmtbx_geometry_indexing_ext shutil _lzma cma_es mmtbx_geometry_primitive_ext signal _markupbase cma_es_ext mmtbx_geometry_shared_types_ext simtk _md5 cmath mmtbx_geometry_sphere_surface_sampling_ext site _modeller cmd mmtbx_hydrogens_ext six _multibytecodec code mmtbx_masks_ext sklearn _multiprocessing codecs mmtbx_max_lik_ext smtbx _opcode codeop mmtbx_mosaic_ext smtbx_ab_initio_ext _operator collections mmtbx_ncs_cartesian_restraints_ext smtbx_array_family_ext _osx_support colorsys mmtbx_ncs_ext smtbx_refinement_constraints_ext _peg_parser comm mmtbx_pair_interaction_ext smtbx_refinement_least_squares_ext _pickle compileall mmtbx_probe_ext smtbx_refinement_restraints_ext _plotly_future_ concurrent mmtbx_ramachandran_restraints_ext smtbx_stl_map_ext _plotly_utils configparser mmtbx_reference_coordinate_ext smtbx_structure_factors_direct_ext _posixshmem contextlib mmtbx_rotamer_fit_ext smtpd _posixsubprocess contextvars mmtbx_rsr_ext smtplib _py_abc contourpy mmtbx_scaling_ext sndhdr _pydecimal copy mmtbx_secondary_structure_ext sniffio _pyio copyreg mmtbx_tls_decompose_ext socket _queue crypt mmtbx_tls_ext socketserver _random crys3d mmtbx_tls_optimise_amplitudes_ext socks _sha1 csv mmtbx_tls_utils_ext sockshandler _sha256 ctypes mmtbx_utils_ext soupsieve _sha3 curses mmtbx_validation_ramachandran_ext spotfinder _sha512 cycler modeller spotfinder_array_family_flex_ext _signal dataclasses modulefinder spotfinder_distltbx_ext _sitebuiltins datetime molearn spotfinder_hough_ext _socket dateutil mrcfile spwd _sqlite3 dbm multiprocessing sqlite3 _sre debugpy munkres sre_compile _ssl decimal nbclient sre_constants _stat decorator nbconvert sre_parse _statistics defusedxml nbformat ssl _string determine_unit_cell_ext nest_asyncio stack_data _strptime difflib netrc stat _struct dis nis statistics _symtable distutils nntplib std_pair_ext _sysconfigdata__linux_x86_64-linux-gnu doctest notebook string _sysconfigdata_x86_64_conda_cos6_linux_gnu email notebook_shim stringprep _sysconfigdata_x86_64_conda_linux_gnu encodings ntpath struct _testbuffer ensurepip nturl2path subprocess _testcapi entrypoints numbers sunau _testimportmultiple enum numpy symbol _testinternalcapi errno omptbx symtable _testmultiphase exceptiongroup omptbx_ext sys _thread executing opcode sysconfig _threading_local fable openmm syslog _tkinter fable_ext operator tabnanny _torchintegratorplugin fastjsonschema optparse tarfile _tracemalloc faulthandler os telnetlib _uuid fcntl ossaudiodev tempfile _warnings filecmp overrides tenacity _weakref fileinput packaging terminado _weakrefset fnmatch pandas termios _xxsubinterpreters fontTools pandocfilters test _xxtestfuzz formatter parser textwrap _yaml fqdn parso this _zoneinfo fractions past threading abc freetype pathlib threadpoolctl aifc ftplib pathlib2 time annlib_adaptbx functools pdb timeit annlib_ext future pexpect tinycss2 antigravity gc pickle tkinter anyio genericpath pickleshare token argon2 geomloss pickletools tokenize argparse getopt pip tomli array getpass pipes torch arrow gettext pkg_resources torchintegratorplugin ast glob pkgutil tornado asttokens gltbx pkgutil_resolve_name trace async_lru gltbx_fonts_ext platform traceback asynchat gltbx_gl_ext platformdirs tracemalloc asyncio gltbx_glu_ext plistlib traitlets asyncore gltbx_quadrics_ext plotly tty atexit gltbx_util_ext pooch turtle attr gltbx_viewer_utils_ext poplib turtledemo attrs graphlib posix types audioop grp posixpath typing babel gzip pprint typing_extensions backcall hashlib profile typing_utils backports heapq prometheus_client tzdata base64 hmac prompt_toolkit unicodedata bdb html pstats unicodedata2 binascii http psutil unittest binhex idlelib pty uri_template biobox idna ptyprocess urllib bisect imaplib pubsub urllib3 bleach imghdr pure_eval uu boost_adaptbx imp pwd uuid boost_adaptbx_boost_thread_test_ext importlib py_compile venv boost_adaptbx_graph_breadth_first_search_ext importlib_metadata pyclbr warnings boost_adaptbx_graph_clustering_algorithm_ext importlib_resources pycparser wave boost_adaptbx_graph_connected_component_algorithm_ext inspect pydoc wcwidth boost_adaptbx_graph_ext io pydoc_data weakref boost_adaptbx_graph_graph_structure_comparison_ext iotbx pyexpat webbrowser boost_adaptbx_graph_maximum_clique_ext iotbx_ccp4_map_ext pygments webcolors boost_adaptbx_graph_metric_ext iotbx_cif_ext pylab webencodings boost_adaptbx_graph_min_cut_max_flow_ext iotbx_detectors_bruker_ext pyparsing websocket boost_adaptbx_graph_utility_ext iotbx_detectors_ext pythonjsonlogger websockets boost_adaptbx_python_streambuf_test_ext iotbx_dsn6_map_ext pytz wheel boost_optional_ext iotbx_dtrek_ext queue wsgiref boost_python_hybrid_times_ext iotbx_mtz_ext quopri wx boost_python_meta_ext iotbx_pdb_ext random wxtbx boost_rational_ext iotbx_pdb_hierarchy_ext re xdrlib boost_tuple_ext iotbx_scalepack_ext readline xml brotli iotbx_shelx_ext referencing xmlrpc bs4 iotbx_wildcard_ext reportlab xxlimited builtins iotbx_xplor_ext reprlib xxsubtype bz2 ipaddress requests yaml cProfile ipykernel resource zipapp cached_property ipykernel_launcher rfc3339_validator zipfile caffe2 isoduration rfc3986_validator zipimport cairo itertools rlPyCairo zipp calendar jedi rlcompleter zlib ccp4io_adaptbx jinja2 rpds zmq ccp4io_adaptbx_ext joblib rstbx zoneinfo Enter any module name to get more help. Or, type "modules spam" to search for modules whose name or summary contain the string "spam". ```

micromamba list

``` List of packages in environment: "/opt/conda" Name Version Build Channel ─────────────────────────────────────────────────────────────────────────────────── _libgcc_mutex 0.1 conda_forge conda-forge _openmp_mutex 4.5 2_gnu conda-forge alsa-lib 1.2.9 hd590300_0 conda-forge anyio 4.0.0 pyhd8ed1ab_0 conda-forge argon2-cffi 23.1.0 pyhd8ed1ab_0 conda-forge argon2-cffi-bindings 21.2.0 py39hb9d737c_3 conda-forge arrow 1.2.3 pyhd8ed1ab_0 conda-forge asttokens 2.2.1 pyhd8ed1ab_0 conda-forge async-lru 2.0.4 pyhd8ed1ab_0 conda-forge atk-1.0 2.38.0 hd4edc92_1 conda-forge attr 2.5.1 h166bdaf_1 conda-forge attrs 23.1.0 pyh71513ae_1 conda-forge babel 2.12.1 pyhd8ed1ab_1 conda-forge backcall 0.2.0 pyh9f0ad1d_0 conda-forge backports 1.0 pyhd8ed1ab_3 conda-forge backports.functools_lru_cache 1.6.5 pyhd8ed1ab_0 conda-forge beautifulsoup4 4.12.2 pyha770c72_0 conda-forge biobox 1.1.3 py39h0f8d45d_0 conda-forge biopython 1.81 py39h72bdee0_0 conda-forge bleach 6.0.0 pyhd8ed1ab_0 conda-forge boost 1.78.0 py39h7c9e3ff_4 conda-forge boost-cpp 1.78.0 h6582d0a_3 conda-forge brotli 1.0.9 h166bdaf_9 conda-forge brotli-bin 1.0.9 h166bdaf_9 conda-forge brotli-python 1.0.9 py39h5a03fae_9 conda-forge bzip2 1.0.8 h7f98852_4 conda-forge ca-certificates 2023.7.22 hbcca054_0 conda-forge cached-property 1.5.2 hd8ed1ab_1 conda-forge cached_property 1.5.2 pyha770c72_1 conda-forge cairo 1.16.0 hbbf8b49_1016 conda-forge cctbx 2023.7 py39hf3d152e_0 conda-forge cctbx-base 2023.7 py39ha6a93ae_0 conda-forge certifi 2023.7.22 pyhd8ed1ab_0 conda-forge cffi 1.15.1 py39he91dace_3 conda-forge charset-normalizer 3.2.0 pyhd8ed1ab_0 conda-forge comm 0.1.4 pyhd8ed1ab_0 conda-forge contourpy 1.1.0 py39h7633fee_0 conda-forge cuda-version 11.8 h70ddcb2_2 conda-forge cudatoolkit 11.8.0 h4ba93d1_12 conda-forge cudnn 8.8.0.121 h838ba91_2 conda-forge cycler 0.11.0 pyhd8ed1ab_0 conda-forge dbus 1.13.6 h5008d03_3 conda-forge debugpy 1.6.8 py39h3d6467e_0 conda-forge decorator 5.1.1 pyhd8ed1ab_0 conda-forge defusedxml 0.7.1 pyhd8ed1ab_0 conda-forge entrypoints 0.4 pyhd8ed1ab_0 conda-forge exceptiongroup 1.1.3 pyhd8ed1ab_0 conda-forge executing 1.2.0 pyhd8ed1ab_0 conda-forge expat 2.5.0 hcb278e6_1 conda-forge fftw 3.3.10 nompi_hc118613_108 conda-forge font-ttf-dejavu-sans-mono 2.37 hab24e00_0 conda-forge font-ttf-inconsolata 3.000 h77eed37_0 conda-forge font-ttf-source-code-pro 2.038 h77eed37_0 conda-forge font-ttf-ubuntu 0.83 hab24e00_0 conda-forge fontconfig 2.14.2 h14ed4e7_0 conda-forge fonts-conda-ecosystem 1 0 conda-forge fonts-conda-forge 1 0 conda-forge fonttools 4.42.1 py39hd1e30aa_0 conda-forge fqdn 1.5.1 pyhd8ed1ab_0 conda-forge freetype 2.12.1 hca18f0e_1 conda-forge freetype-py 2.3.0 pyhd8ed1ab_0 conda-forge fribidi 1.0.10 h36c2ea0_0 conda-forge future 0.18.3 pyhd8ed1ab_0 conda-forge gdk-pixbuf 2.42.10 h6b639ba_2 conda-forge gettext 0.21.1 h27087fc_0 conda-forge giflib 5.2.1 h0b41bf4_3 conda-forge glib 2.76.4 hfc55251_0 conda-forge glib-tools 2.76.4 hfc55251_0 conda-forge graphite2 1.3.13 h58526e2_1001 conda-forge gst-plugins-base 1.22.5 hf7dbed1_0 conda-forge gstreamer 1.22.5 h98fc4e7_0 conda-forge gtk2 2.24.33 h90689f9_2 conda-forge harfbuzz 7.3.0 hdb3a94d_0 conda-forge hdf5-1107 1.10.7 0 salilab icu 72.1 hcb278e6_0 conda-forge idna 3.4 pyhd8ed1ab_0 conda-forge importlib-metadata 6.8.0 pyha770c72_0 conda-forge importlib-resources 6.0.1 pyhd8ed1ab_0 conda-forge importlib_metadata 6.8.0 hd8ed1ab_0 conda-forge importlib_resources 6.0.1 pyhd8ed1ab_0 conda-forge intel-openmp 2022.1.0 h9e868ea_3769 ipykernel 6.25.1 pyh71e2992_0 conda-forge ipython 8.14.0 pyh41d4057_0 conda-forge isoduration 20.11.0 pyhd8ed1ab_0 conda-forge jedi 0.19.0 pyhd8ed1ab_0 conda-forge jinja2 3.1.2 pyhd8ed1ab_1 conda-forge joblib 1.3.2 pyhd8ed1ab_0 conda-forge json5 0.9.14 pyhd8ed1ab_0 conda-forge jsonpointer 2.0 py_0 conda-forge jsonschema 4.19.0 pyhd8ed1ab_1 conda-forge jsonschema-specifications 2023.7.1 pyhd8ed1ab_0 conda-forge jsonschema-with-format-nongpl 4.19.0 pyhd8ed1ab_1 conda-forge jupyter-lsp 2.2.0 pyhd8ed1ab_0 conda-forge jupyter_client 8.3.1 pyhd8ed1ab_0 conda-forge jupyter_core 5.3.1 py39hf3d152e_0 conda-forge jupyter_events 0.7.0 pyhd8ed1ab_2 conda-forge jupyter_server 2.7.3 pyhd8ed1ab_0 conda-forge jupyter_server_terminals 0.4.4 pyhd8ed1ab_1 conda-forge jupyterlab 4.0.5 pyhd8ed1ab_0 conda-forge jupyterlab_pygments 0.2.2 pyhd8ed1ab_0 conda-forge jupyterlab_server 2.24.0 pyhd8ed1ab_0 conda-forge keyutils 1.6.1 h166bdaf_0 conda-forge kiwisolver 1.4.5 py39h7633fee_0 conda-forge krb5 1.21.2 h659d440_0 conda-forge lame 3.100 h166bdaf_1003 conda-forge lcms2 2.15 haa2dc70_1 conda-forge ld_impl_linux-64 2.40 h41732ed_0 conda-forge lerc 4.0.0 h27087fc_0 conda-forge libblas 3.9.0 16_linux64_mkl conda-forge libbrotlicommon 1.0.9 h166bdaf_9 conda-forge libbrotlidec 1.0.9 h166bdaf_9 conda-forge libbrotlienc 1.0.9 h166bdaf_9 conda-forge libcap 2.69 h0f662aa_0 conda-forge libcblas 3.9.0 16_linux64_mkl conda-forge libclang 15.0.7 default_h7634d5b_3 conda-forge libclang13 15.0.7 default_h9986a30_3 conda-forge libcups 2.3.3 h4637d8d_4 conda-forge libdeflate 1.18 h0b41bf4_0 conda-forge libedit 3.1.20191231 he28a2e2_2 conda-forge libevent 2.1.12 hf998b51_1 conda-forge libexpat 2.5.0 hcb278e6_1 conda-forge libffi 3.4.2 h7f98852_5 conda-forge libflac 1.4.3 h59595ed_0 conda-forge libgcc-ng 13.1.0 he5830b7_0 conda-forge libgcrypt 1.10.1 h166bdaf_0 conda-forge libgfortran-ng 13.1.0 h69a702a_0 conda-forge libgfortran5 13.1.0 h15d22d2_0 conda-forge libglib 2.76.4 hebfc3b9_0 conda-forge libglu 9.0.0 hac7e632_1002 conda-forge libgomp 13.1.0 he5830b7_0 conda-forge libgpg-error 1.47 h71f35ed_0 conda-forge libiconv 1.17 h166bdaf_0 conda-forge libjpeg-turbo 2.1.5.1 h0b41bf4_0 conda-forge liblapack 3.9.0 16_linux64_mkl conda-forge libllvm15 15.0.7 h5cf9203_3 conda-forge libnsl 2.0.0 h7f98852_0 conda-forge libogg 1.3.4 h7f98852_1 conda-forge libopus 1.3.1 h7f98852_1 conda-forge libpng 1.6.39 h753d276_0 conda-forge libpq 15.4 hfc447b1_0 conda-forge libprotobuf 3.20.3 h3eb15da_0 conda-forge libsndfile 1.2.2 hbc2eb40_0 conda-forge libsodium 1.0.18 h36c2ea0_1 conda-forge libsqlite 3.43.0 h2797004_0 conda-forge libstdcxx-ng 13.1.0 hfd8a6a1_0 conda-forge libsvm 332 h59595ed_0 conda-forge libsystemd0 254 h3516f8a_0 conda-forge libtiff 4.5.1 h8b53f26_1 conda-forge libuuid 2.38.1 h0b41bf4_0 conda-forge libvorbis 1.3.7 h9c3ff4c_0 conda-forge libwebp 1.3.1 hbf2b3c1_0 conda-forge libwebp-base 1.3.1 hd590300_0 conda-forge libxcb 1.15 h0b41bf4_0 conda-forge libxkbcommon 1.5.0 h5d7e998_3 conda-forge libxml2 2.11.5 h0d562d8_0 conda-forge libxslt 1.1.37 h0054252_1 conda-forge libzlib 1.2.13 hd590300_5 conda-forge lz4-c 1.9.4 hcb278e6_0 conda-forge magma 2.5.4 hc72dce7_4 conda-forge markupsafe 2.1.3 py39hd1e30aa_0 conda-forge matplotlib-base 3.7.2 py39h0126182_0 conda-forge matplotlib-inline 0.1.6 pyhd8ed1ab_0 conda-forge mistune 3.0.1 pyhd8ed1ab_0 conda-forge mkl 2022.1.0 hc2b9512_224 modeller 10.4 py39h9bf148f_0 salilab molearn 2.0.3 py39he4099a6_0 conda-forge mpg123 1.31.3 hcb278e6_0 conda-forge mrcfile 1.4.3 pyhd8ed1ab_0 conda-forge munkres 1.1.4 pyh9f0ad1d_0 conda-forge mysql-common 8.0.33 hf1915f5_2 conda-forge mysql-libs 8.0.33 hca2cd23_2 conda-forge nbclient 0.8.0 pyhd8ed1ab_0 conda-forge nbconvert-core 7.8.0 pyhd8ed1ab_0 conda-forge nbformat 5.9.2 pyhd8ed1ab_0 conda-forge nccl 2.18.5.1 h0800d71_0 conda-forge ncurses 6.4 hcb278e6_0 conda-forge nest-asyncio 1.5.6 pyhd8ed1ab_0 conda-forge ninja 1.11.1 h924138e_0 conda-forge notebook 7.0.3 pyhd8ed1ab_0 conda-forge notebook-shim 0.2.3 pyhd8ed1ab_0 conda-forge nspr 4.35 h27087fc_0 conda-forge nss 3.92 h1d7d5a4_0 conda-forge numpy 1.25.2 py39h6183b62_0 conda-forge ocl-icd 2.3.1 h7f98852_0 conda-forge ocl-icd-system 1.0.0 1 conda-forge openjpeg 2.5.0 hfec8fc6_2 conda-forge openmm 7.7.0 py39h15fbce5_1 conda-forge openmmtorchplugin 1.0.1 cuda112py39h99bd56b_0 conda-forge openssl 3.1.2 hd590300_0 conda-forge overrides 7.4.0 pyhd8ed1ab_0 conda-forge packaging 23.1 pyhd8ed1ab_0 conda-forge pandas 2.1.0 py39hddac248_0 conda-forge pandocfilters 1.5.0 pyhd8ed1ab_0 conda-forge pango 1.50.14 heaa33ce_1 conda-forge parso 0.8.3 pyhd8ed1ab_0 conda-forge pathlib2 2.3.7.post1 py39hf3d152e_2 conda-forge pcre2 10.40 hc3806b6_0 conda-forge pexpect 4.8.0 pyh1a96a4e_2 conda-forge pickleshare 0.7.5 py_1003 conda-forge pillow 10.0.0 py39haaeba84_0 conda-forge pip 23.2.1 pyhd8ed1ab_0 conda-forge pixman 0.40.0 h36c2ea0_0 conda-forge pkgutil-resolve-name 1.3.10 pyhd8ed1ab_0 conda-forge platformdirs 3.10.0 pyhd8ed1ab_0 conda-forge plotly 5.16.1 py_0 plotly pooch 1.7.0 pyha770c72_3 conda-forge prometheus_client 0.17.1 pyhd8ed1ab_0 conda-forge prompt-toolkit 3.0.39 pyha770c72_0 conda-forge prompt_toolkit 3.0.39 hd8ed1ab_0 conda-forge psutil 5.9.5 py39h72bdee0_0 conda-forge pthread-stubs 0.4 h36c2ea0_1001 conda-forge ptyprocess 0.7.0 pyhd3deb0d_0 conda-forge pulseaudio-client 16.1 hb77b528_4 conda-forge pure_eval 0.2.2 pyhd8ed1ab_0 conda-forge pycairo 1.24.0 py39hc92de75_0 conda-forge pycparser 2.21 pyhd8ed1ab_0 conda-forge pygments 2.16.1 pyhd8ed1ab_0 conda-forge pyparsing 3.0.9 pyhd8ed1ab_0 conda-forge pypubsub 4.0.3 py_0 conda-forge pyside2 5.15.8 py39h745e6b8_3 conda-forge pysocks 1.7.1 pyha2e5f31_6 conda-forge python 3.9.18 h0755675_0_cpython conda-forge python-dateutil 2.8.2 pyhd8ed1ab_0 conda-forge python-fastjsonschema 2.18.0 pyhd8ed1ab_0 conda-forge python-json-logger 2.0.7 pyhd8ed1ab_0 conda-forge python-tzdata 2023.3 pyhd8ed1ab_0 conda-forge python_abi 3.9 3_cp39 conda-forge pytorch 1.11.0 cuda112py39ha0cca9b_1 conda-forge pytz 2023.3 pyhd8ed1ab_0 conda-forge pyyaml 6.0.1 py39hd1e30aa_0 conda-forge pyzmq 25.1.1 py39hb257651_0 conda-forge qt-main 5.15.8 h7fe3ca9_15 conda-forge qt-webengine 5.15.8 h92031a0_3 conda-forge readline 8.2 h8228510_1 conda-forge referencing 0.30.2 pyhd8ed1ab_0 conda-forge reportlab 4.0.4 py39hd1e30aa_0 conda-forge requests 2.31.0 pyhd8ed1ab_0 conda-forge rfc3339-validator 0.1.4 pyhd8ed1ab_0 conda-forge rfc3986-validator 0.1.1 pyh9f0ad1d_0 conda-forge rlpycairo 0.2.0 pyhd8ed1ab_0 conda-forge rpds-py 0.10.0 py39h9fdd4d6_0 conda-forge scikit-learn 1.3.0 py39hc236052_0 conda-forge scipy 1.11.2 py39h6183b62_0 conda-forge send2trash 1.8.2 pyh41d4057_0 conda-forge setuptools 68.1.2 pyhd8ed1ab_0 conda-forge six 1.16.0 pyh6c4a22f_0 conda-forge sleef 3.5.1 h9b69904_2 conda-forge sniffio 1.3.0 pyhd8ed1ab_0 conda-forge soupsieve 2.3.2.post1 pyhd8ed1ab_0 conda-forge stack_data 0.6.2 pyhd8ed1ab_0 conda-forge tenacity 8.2.3 pyhd8ed1ab_0 conda-forge terminado 0.17.1 pyh41d4057_0 conda-forge threadpoolctl 3.2.0 pyha21a80b_0 conda-forge tinycss2 1.2.1 pyhd8ed1ab_0 conda-forge tk 8.6.12 h27826a3_0 conda-forge tomli 2.0.1 pyhd8ed1ab_0 conda-forge tornado 6.3.3 py39hd1e30aa_0 conda-forge traitlets 5.9.0 pyhd8ed1ab_0 conda-forge typing-extensions 4.7.1 hd8ed1ab_0 conda-forge typing_extensions 4.7.1 pyha770c72_0 conda-forge typing_utils 0.1.0 pyhd8ed1ab_0 conda-forge tzdata 2023c h71feb2d_0 conda-forge unicodedata2 15.0.0 py39hb9d737c_0 conda-forge uri-template 1.3.0 pyhd8ed1ab_0 conda-forge urllib3 2.0.4 pyhd8ed1ab_0 conda-forge wcwidth 0.2.6 pyhd8ed1ab_0 conda-forge webcolors 1.13 pyhd8ed1ab_0 conda-forge webencodings 0.5.1 py_1 conda-forge websocket-client 1.6.2 pyhd8ed1ab_0 conda-forge websockets 11.0.3 py39hd1e30aa_0 conda-forge wheel 0.41.2 pyhd8ed1ab_0 conda-forge wxpython 4.2.1 py39he9b0109_0 conda-forge xcb-util 0.4.0 hd590300_1 conda-forge xcb-util-image 0.4.0 h8ee46fc_1 conda-forge xcb-util-keysyms 0.4.0 h8ee46fc_1 conda-forge xcb-util-renderutil 0.3.9 hd590300_1 conda-forge xcb-util-wm 0.4.1 h8ee46fc_1 conda-forge xkeyboard-config 2.39 hd590300_0 conda-forge xorg-compositeproto 0.4.2 h7f98852_1001 conda-forge xorg-damageproto 1.2.1 h7f98852_1002 conda-forge xorg-fixesproto 5.0 h7f98852_1002 conda-forge xorg-inputproto 2.3.2 h7f98852_1002 conda-forge xorg-kbproto 1.0.7 h7f98852_1002 conda-forge xorg-libice 1.1.1 hd590300_0 conda-forge xorg-libsm 1.2.4 h7391055_0 conda-forge xorg-libx11 1.8.6 h8ee46fc_0 conda-forge xorg-libxau 1.0.11 hd590300_0 conda-forge xorg-libxcomposite 0.4.6 h0b41bf4_1 conda-forge xorg-libxdamage 1.1.5 h7f98852_1 conda-forge xorg-libxdmcp 1.1.3 h7f98852_0 conda-forge xorg-libxext 1.3.4 h0b41bf4_2 conda-forge xorg-libxfixes 5.0.3 h7f98852_1004 conda-forge xorg-libxi 1.7.10 h7f98852_0 conda-forge xorg-libxrandr 1.5.2 h7f98852_1 conda-forge xorg-libxrender 0.9.11 hd590300_0 conda-forge xorg-libxtst 1.2.3 h7f98852_1002 conda-forge xorg-randrproto 1.5.0 h7f98852_1001 conda-forge xorg-recordproto 1.14.2 h7f98852_1002 conda-forge xorg-renderproto 0.11.1 h7f98852_1002 conda-forge xorg-util-macros 1.19.3 h7f98852_0 conda-forge xorg-xextproto 7.3.0 h0b41bf4_1003 conda-forge xorg-xf86vidmodeproto 2.3.1 h7f98852_1002 conda-forge xorg-xproto 7.0.31 h7f98852_1007 conda-forge xz 5.2.6 h166bdaf_0 conda-forge yaml 0.2.5 h7f98852_2 conda-forge zeromq 4.3.4 h9c3ff4c_1 conda-forge zipp 3.16.2 pyhd8ed1ab_0 conda-forge zlib 1.2.13 hd590300_5 conda-forge zstd 1.5.5 hfc55251_0 conda-forge ```

Context for the issue:

Hello,

I'm trying to create a working environment with molearn on GPU but I cannot make the openmm part of the code work. I've both tried following the official readme (mamba install -c conda-forge molearn) and recreating the environment manually, but the torchexposedintegratorplugin module does not exist. I've also attempted to replace torchexposedintegratorplugin with torchintegratorplugin inside the source code, but unfortunately, I can't make it work.

I have provided a list of installed modules, and error logs to assist in troubleshooting this problem. If anyone could offer guidance or a solution to help make the openmm part of molearn function properly on GPU, I would greatly appreciate it. Thank you in advance for your assistance.

[SCMusson]

Currently you have openmmtorchplugin=1.0.1 installed this is an old test version that uses an incorrect cuda context and should not not be used. Can you try mamba install -c conda-forge openmmtorchplugin=1.1.3 version 1.1.0 should also work but will give annoying import warnings.

[jirsat]

Thank you very much, @SCMusson, this solved the issue.

Just for reference, if anyone find this, micromamba couldn't solve the environment with openmmtorchplugin=1.1, but using conda helped.