Spackage for mlperf's OpenCatalyst (#32553)

* Initial opencatalyst proxy app spackage

Initial spackage for opencatalyst proxy app. Includes exposing of
versions in dependency spackages

* Verified Functionality and Spack Style

Verified build of mlperf-opencatalyst and fixed lingering spack style
issues

* Making requested changes to py-ocp

Making requested changed to spackage

* Further Requested Changes

var/spack/repos/builtin/packages/py-demjson/package.py

@@ -0,0 +1,26 @@
+# Copyright 2013-2022 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+from spack.package import *
+
+
+class PyDemjson(PythonPackage):
+    """demjson is a Python language module for encoding, decoding, and syntax-checking JSON data"""
+
+    homepage = "http://deron.meranda.us/python/demjson/"
+    pypi = "demjson/demjson-2.2.4.tar.gz"
+
+    version("2.2.4", sha256="31de2038a0fdd9c4c11f8bf3b13fe77bc2a128307f965c8d5fb4dc6d6f6beb79")
+    version("2.2.3", sha256="9fb0f3c02fe500104680af2889a64d1637b395aebdb37341ae2309d77854f40c")
+    version("2.2.2", sha256="5114563dd3a0324b6c9c74250528660adbb6a095b2a015038149e31a9b5727d5")
+    version("2.2.1", sha256="75055ebb6112a3c6bc3e009f528b209f9968773ebd3d3a1cd0d4b6c2006ee830")
+    version("2.2", sha256="2aaa78c4d6f08c1bbcb88babd18cb54bb3ba2446870088ca33581c69f603a3a2")
+    version("2.0.1", sha256="572c755df5aec7ac3fde5535795b8bf71f54e4681196c97a7a97d81916293504")
+    version("2.0", sha256="24f638daa0c28a9d44db2282d46ea3edfd4c7d11a656e38677b741620bf1483d")
+    version("1.6", sha256="1d989c310e33569ecc178b8182e53bde8f748bf5ea10cfbc0e331f8c313f6e29")
+    version("1.5", sha256="446f4a74ba95679fa2fbe31887beb0c9870b6b8b2706ed5798bbf91339e8c349")
+    version("1.4", sha256="e5858dc54a80290cecbc1d1514c6ce50dca44fbd15ccc195c4a8b6969b45a41f")
+
+    depends_on("py-setuptools", type="build")

var/spack/repos/builtin/packages/py-lmdb/package.py

@@ -14,6 +14,7 @@ class PyLmdb(PythonPackage):
     homepage = "https://github.com/jnwatson/py-lmdb/"
 
     version("1.3.0", sha256="60a11efc21aaf009d06518996360eed346f6000bfc9de05114374230879f992e")
+    version("1.1.1", sha256="165cd1669b29b16c2d5cc8902b90fede15a7ee475c54d466f1444877a3f511ac")
 
     depends_on("python@2.7:2,3.4:", type=("build", "run"))
     depends_on("py-setuptools", type="build")

var/spack/repos/builtin/packages/py-ocp-models/package.py

@@ -0,0 +1,45 @@
+# Copyright 2013-2022 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+from spack.package import *
+
+
+class PyOcpModels(PythonPackage):
+    """Reference implementation for the MLPerf HPC OpenCatalyst DimeNet++ benchmark"""
+
+    homepage = "https://opencatalystproject.org/"
+    git = "https://github.com/mlcommons/hpc.git"
+
+    version("main", branch="main")
+
+    tags = ["proxy-app"]
+
+    depends_on("python@3.8", type=("build", "run"))
+    depends_on("py-ase@3.21", type=("build", "run"))
+    depends_on("py-matplotlib@3.3", type=("build", "run"))
+    depends_on("py-pre-commit@2.10", type=("build", "run"))
+    depends_on("py-pymatgen@2020.12.31", type=("build", "run"))
+    depends_on("py-torch@1.8.1", type=("build", "run"))
+    depends_on("py-pyyaml@5.4", type=("build", "run"))
+    depends_on("py-tensorboard@2.4", type=("build", "run"))
+    depends_on("py-tqdm@4.58", type=("build", "run"))
+    depends_on("py-sphinx", type=("build", "run"))
+    depends_on("py-nbsphinx", type=("build", "run"))
+    depends_on("pandoc", type=("build", "run"))
+    depends_on("py-black", type=("build", "run"))
+    depends_on("py-torch", type=("build", "run"))
+    depends_on("py-torch-scatter", type=("build", "run"))
+    depends_on("py-torch-cluster", type=("build", "run"))
+    depends_on("py-torch-sparse", type=("build", "run"))
+    depends_on("py-torch-spline-conv", type=("build", "run"))
+    depends_on("py-demjson", type=("build", "run"))
+    depends_on("py-pillow", type=("build", "run"))
+    depends_on("py-torch-geometric", type=("build", "run"))
+    depends_on("py-wandb", type=("build", "run"))
+    depends_on("py-lmdb@1.1.1", type=("build", "run"))
+    depends_on("py-pytest@6.2.2", type=("build", "run"))
+    depends_on("py-submitit", type=("build", "run"))
+    depends_on("py-sphinx-rtd-theme", type=("build", "run"))
+
+    build_directory = "open_catalyst"

var/spack/repos/builtin/packages/py-pre-commit/package.py

@@ -15,6 +15,7 @@ class PyPreCommit(PythonPackage):
 
     version("2.20.0", sha256="a978dac7bc9ec0bcee55c18a277d553b0f419d259dadb4b9418ff2d00eb43959")
     version("2.17.0", sha256="c1a8040ff15ad3d648c70cc3e55b93e4d2d5b687320955505587fd79bbaed06a")
+    version("2.10.1", sha256="399baf78f13f4de82a29b649afd74bef2c4e28eb4f021661fc7f29246e8c7a3a")
     version("1.20.0", sha256="9f152687127ec90642a2cc3e4d9e1e6240c4eb153615cb02aa1ad41d331cbb6e")
 
     depends_on("python@2.7:2.8,3.5:", type=("build", "run"))

var/spack/repos/builtin/packages/py-pymatgen/package.py

@@ -16,6 +16,9 @@ class PyPymatgen(PythonPackage):
     pypi = "pymatgen/pymatgen-4.7.2.tar.gz"
 
     version("2021.3.9", sha256="a6f22d69133a48b7801bfd5e6a2878b47b4b4b2ef1a377b87c6c573be14cbf16")
+    version(
+        "2020.12.31", sha256="5002490facd47c55d2dae42c35712e061c1f5d881180485c0543a899589856d6"
+    )
     version("4.7.2", sha256="e439b78cc3833a03963c3c3efe349d8a0e52a1550c8a05c56a89aa1b86657436")
     version("4.6.2", sha256="f34349090c6f604f7d402cb09cd486830b38523639d7160d7fd282d504036a0e")
 

var/spack/repos/builtin/packages/py-pytest/package.py

@@ -15,6 +15,7 @@ class PyPytest(PythonPackage):
     version("7.1.3", sha256="4f365fec2dff9c1162f834d9f18af1ba13062db0c708bf7b946f8a5c76180c39")
     version("6.2.5", sha256="131b36680866a76e6781d13f101efb86cf674ebb9762eb70d3082b6f29889e89")
     version("6.2.4", sha256="50bcad0a0b9c5a72c8e4e7c9855a3ad496ca6a881a3641b4260605450772c54b")
+    version("6.2.2", sha256="9d1edf9e7d0b84d72ea3dbcdfd22b35fb543a5e8f2a60092dd578936bf63d7f9")
     version("6.2.1", sha256="66e419b1899bc27346cb2c993e12c5e5e8daba9073c1fbce33b9807abc95c306")
     version("6.1.1", sha256="8f593023c1a0f916110285b6efd7f99db07d59546e3d8c36fc60e2ab05d3be92")
     version("5.3.4", sha256="1d122e8be54d1a709e56f82e2d85dcba3018313d64647f38a91aec88c239b600")

var/spack/repos/builtin/packages/py-pyyaml/package.py

@@ -14,6 +14,7 @@ class PyPyyaml(PythonPackage):
     git = "https://github.com/yaml/pyyaml.git"
 
     version("6.0", sha256="68fb519c14306fec9720a2a5b45bc9f0c8d1b9c72adf45c37baedfcd949c35a2")
+    version("5.4.1", sha256="607774cbba28732bfa802b54baa7484215f530991055bb562efbed5b2f20a45e")
     version("5.3.1", sha256="b8eac752c5e14d3eca0e6dd9199cd627518cb5ec06add0de9d32baeee6fe645d")
     version("5.2", sha256="c0ee8eca2c582d29c3c2ec6e2c4f703d1b7f1fb10bc72317355a746057e7346c")
     version("5.1.2", sha256="01adf0b6c6f61bd11af6e10ca52b7d4057dd0be0343eb9283c878cf3af56aee4")

var/spack/repos/builtin/packages/py-tqdm/package.py

@@ -15,6 +15,7 @@ class PyTqdm(PythonPackage):
     version("4.64.0", sha256="40be55d30e200777a307a7585aee69e4eabb46b4ec6a4b4a5f2d9f11e7d5408d")
     version("4.62.3", sha256="d359de7217506c9851b7869f3708d8ee53ed70a1b8edbba4dbcb47442592920d")
     version("4.59.0", sha256="d666ae29164da3e517fcf125e41d4fe96e5bb375cd87ff9763f6b38b5592fe33")
+    version("4.58.0", sha256="c23ac707e8e8aabb825e4d91f8e17247f9cc14b0d64dd9e97be0781e9e525bba")
     version("4.56.2", sha256="11d544652edbdfc9cc41aa4c8a5c166513e279f3f2d9f1a9e1c89935b51de6ff")
     version("4.46.0", sha256="4733c4a10d0f2a4d098d801464bdaf5240c7dadd2a7fde4ee93b0a0efd9fb25e")
     version("4.45.0", sha256="00339634a22c10a7a22476ee946bbde2dbe48d042ded784e4d88e0236eca5d81")