From 23f16041cdff676166e3820ab84a9af1bd4912ef Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Fri, 3 May 2024 21:13:54 +0300
Subject: NWChem ARMCI-MPI variant and optional TCE builds (#43883)
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* WIP NWChem with ARMCI-MPI and TCE optional
* rename armci-mpi to armcimpi
* add version for git
* add ARMCI-MPI support to NWChem package
EXTERNAL_ARMCI_PATH needs to be set to the ARMCI-MPI package install prefix.
I could not get it from spec["armcimpi"] but it worked to use the dependent build environment method to export a generic environmental variable to use instead.
* i suppose i can maintain NWChem as well
* check rejects option that dozens of packages use
i do not have time to fight with this nonsense
Run . share/spack/setup-env.sh
==> Error: armcimpi version 'master' has extra arguments: 'branch'
Valid arguments for a url fetcher are:
'url', 'sha256', 'md5', 'sha1', 'sha224', 'sha384', 'sha512', and 'checksum'
Error: Process completed with exit code 1.
* style
* ARMCI-MPI needs depends_on; the rest seems fixed
* fix ARMCI selection per review feedback from @zzzoom
https://github.com/spack/spack/pull/43883#discussion_r1585014147
* address reviewer feedback from @yizeyi18
https://github.com/spack/spack/pull/43883#discussion_r1587228084
elaborate on what +extratce does, in terms of the NWChem build environment variables,
some of which are documented on https://nwchemgit.github.io/TCE.html.
* style
* Update var/spack/repos/builtin/packages/nwchem/package.py
---------
Signed-off-by: Jeff Hammond <jeff.science@gmail.com>
Co-authored-by: Carlos Bederián <4043375+zzzoom@users.noreply.github.com>
---
.../repos/builtin/packages/armci-mpi/package.py | 43 -------------------
.../repos/builtin/packages/armcimpi/package.py | 48 ++++++++++++++++++++++
var/spack/repos/builtin/packages/nwchem/package.py | 44 +++++++++++++++++---
3 files changed, 86 insertions(+), 49 deletions(-)
delete mode 100644 var/spack/repos/builtin/packages/armci-mpi/package.py
create mode 100644 var/spack/repos/builtin/packages/armcimpi/package.py
(limited to 'var')
diff --git a/var/spack/repos/builtin/packages/armci-mpi/package.py b/var/spack/repos/builtin/packages/armci-mpi/package.py
deleted file mode 100644
index 461487c8eb..0000000000
--- a/var/spack/repos/builtin/packages/armci-mpi/package.py
+++ /dev/null
@@ -1,43 +0,0 @@
-# Copyright 2013-2024 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 ArmciMpi(AutotoolsPackage):
- """ARMCI-MPI is an implementation of the ARMCI library used by Global Arrays.
- MPI-3 one-sided communication is used to implement ARMCI.
- """
-
- homepage = "https://github.com/pmodels/armci-mpi"
- url = "https://github.com/pmodels/armci-mpi/archive/refs/tags/v0.4.tar.gz"
-
- maintainers("jeffhammond")
-
- license("BSD-3-Clause", checked_by="jeffhammond")
-
- version("0.4", sha256="bcc3bb189b23bf653dcc69bc469eb86eae5ebc5ad94ab5f83e52ddbdbbebf1b1")
- version(
- "0.3.1-beta", sha256="f3eaa8f365fb55123ecd9ced401086b0732e37e4df592b27916d71a67ab34fe9"
- )
-
- variant("shared", default=True, description="Builds a shared version of the library")
- variant("progress", default=False, description="Enable asynchronous progress")
-
- depends_on("autoconf", type="build")
- depends_on("automake", type="build")
- depends_on("libtool", type="build")
- depends_on("m4", type="build")
-
- depends_on("mpi")
-
- def autoreconf(self, spec, prefix):
- autoreconf("--install", "--verbose", "--force")
-
- def configure_args(self):
- args = ["--enable-g"]
- args.extend(self.enable_or_disable("shared"))
- args.extend(self.with_or_without("progress"))
- return args
diff --git a/var/spack/repos/builtin/packages/armcimpi/package.py b/var/spack/repos/builtin/packages/armcimpi/package.py
new file mode 100644
index 0000000000..e2126f5de2
--- /dev/null
+++ b/var/spack/repos/builtin/packages/armcimpi/package.py
@@ -0,0 +1,48 @@
+# Copyright 2013-2024 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 Armcimpi(AutotoolsPackage):
+ """ARMCI-MPI is an implementation of the ARMCI library used by Global Arrays.
+ MPI-3 one-sided communication is used to implement ARMCI.
+ """
+
+ homepage = "https://github.com/pmodels/armci-mpi"
+ url = "https://github.com/pmodels/armci-mpi/archive/refs/tags/v0.4.tar.gz"
+
+ maintainers("jeffhammond")
+
+ license("BSD-3-Clause", checked_by="jeffhammond")
+
+ version("0.4", sha256="bcc3bb189b23bf653dcc69bc469eb86eae5ebc5ad94ab5f83e52ddbdbbebf1b1")
+ version(
+ "0.3.1-beta", sha256="f3eaa8f365fb55123ecd9ced401086b0732e37e4df592b27916d71a67ab34fe9"
+ )
+
+ variant("shared", default=True, description="Builds a shared version of the library")
+ variant("progress", default=False, description="Enable asynchronous progress")
+
+ provides("armci")
+
+ depends_on("autoconf", type="build")
+ depends_on("automake", type="build")
+ depends_on("libtool", type="build")
+ depends_on("m4", type="build")
+
+ depends_on("mpi")
+
+ def autoreconf(self, spec, prefix):
+ autoreconf("--install", "--verbose", "--force")
+
+ def configure_args(self):
+ args = ["--enable-g"]
+ args.extend(self.enable_or_disable("shared"))
+ args.extend(self.with_or_without("progress"))
+ return args
+
+ def setup_dependent_build_environment(self, env, dependent_spec):
+ env.set("ARMCIMPI_DIR", self.prefix)
diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py
index 3e557c75a2..72465aa52d 100644
--- a/var/spack/repos/builtin/packages/nwchem/package.py
+++ b/var/spack/repos/builtin/packages/nwchem/package.py
@@ -17,6 +17,8 @@ class Nwchem(Package):
tags = ["ecp", "ecp-apps"]
+ maintainers("jeffhammond")
+
version(
"7.2.2",
sha256="6b68e9c12eec38c09d92472bdd1ff130b93c1b5e1f65e4702aa7ee36c80e4af7",
@@ -34,7 +36,17 @@ class Nwchem(Package):
)
variant("openmp", default=False, description="Enables OpenMP support")
- variant("mpipr", default=False, description="Enables ARMCI with progress rank")
+ variant(
+ "armci",
+ values=("mpi-ts", "mpi-pr", "armcimpi", "mpi3", "openib", "ofi"),
+ default="mpi-ts",
+ description="ARMCI runtime",
+ )
+ variant(
+ "extratce",
+ default=False,
+ description="Enables rarely-used TCE features (CCSDTQ, CCSDTLR, EACCSD, IPCCSD, MRCC)",
+ )
variant("fftw3", default=False, description="Link against the FFTW library")
variant("libxc", default=False, description="Support additional functionals via libxc")
variant(
@@ -60,6 +72,9 @@ class Nwchem(Package):
depends_on("blas")
depends_on("lapack")
depends_on("mpi")
+ depends_on("armcimpi", when="armci=armcimpi")
+ depends_on("libfabric", when="armci=ofi")
+ depends_on("rdma-core", when="armci=openib")
depends_on("scalapack")
depends_on("fftw-api@3", when="+fftw3")
depends_on("libxc", when="+libxc")
@@ -88,10 +103,6 @@ class Nwchem(Package):
f"LAPACK_LIB={lapack.ld_flags}",
f"SCALAPACK_LIB={scalapack.ld_flags}",
"USE_NOIO=Y", # skip I/O algorithms
- "MRCC_METHODS=y", # TCE extra module
- "IPCCSD=y", # TCE extra module
- "EACCSD=y", # TCE extra module
- "CCSDTQ=y", # TCE extra module
"V=1", # verbose build
]
)
@@ -121,11 +132,32 @@ class Nwchem(Package):
args.extend([f"NWCHEM_TARGET={target}"])
+ # These optional components of TCE are rarely used and in some cases
+ # increase the compilation time significantly (CCSDTLR and CCSDTQ).
+ if spec.satisfies("+extratce"):
+ args.extend(["MRCC_METHODS=y"])
+ args.extend(["IPCCSD=y"])
+ args.extend(["EACCSD=y"])
+ args.extend(["CCSDTLR=y"])
+ args.extend(["CCSDTQ=y"])
+
if spec.satisfies("+openmp"):
args.extend(["USE_OPENMP=y"])
- if spec.satisfies("+mpipr"):
+ if self.spec.variants["armci"].value == "armcimpi":
+ armcimpi = spec["armci"]
+ args.extend(["ARMCI_NETWORK=ARMCI"])
+ args.extend([f"EXTERNAL_ARMCI_PATH={armcimpi.prefix}"])
+ elif self.spec.variants["armci"].value == "mpi-pr":
args.extend(["ARMCI_NETWORK=MPI-PR"])
+ elif self.spec.variants["armci"].value == "mpi-ts":
+ args.extend(["ARMCI_NETWORK=MPI-TS"])
+ elif self.spec.variants["armci"].value == "mpi3":
+ args.extend(["ARMCI_NETWORK=MPI3"])
+ elif self.spec.variants["armci"].value == "openib":
+ args.extend(["ARMCI_NETWORK=OPENIB"])
+ elif self.spec.variants["armci"].value == "ofi":
+ args.extend(["ARMCI_NETWORK=OFI"])
if spec.satisfies("+fftw3"):
args.extend(["USE_FFTW3=y"])
--
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