orca: added new versions (#38822)

2 files changed, 64 insertions, 21 deletions

diff --git a/var/spack/repos/builtin/packages/orca-faccts/package.py b/var/spack/repos/builtin/packages/orca-faccts/package.py
new file mode 100644
index 0000000000..92815f3a09
--- /dev/null
+++ b/var/spack/repos/builtin/packages/orca-faccts/package.py
@@ -0,0 +1,59 @@
+# Copyright 2013-2023 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)
+
+import os
+
+from spack.package import *
+
+
+class OrcaFaccts(Package):
+    """An ab initio, DFT and semiempirical SCF-MO package
+
+    Note: Orca is licensed software. You will need to create an account
+    on the Orca homepage and download Orca yourself. Spack will search
+    your current directory for the download file. Alternatively, add this
+    file to a mirror so that Spack can find it. For instructions on how to
+    set up a mirror, see https://spack.readthedocs.io/en/latest/mirrors.html"""
+
+    homepage = "https://faccts.de"
+    url = "file://{0}/orca-5.0.4-f.1_linux_x86-64_openmpi41.tar.xz".format(os.getcwd())
+    manual_download = True
+
+    version(
+        "5.0.4.1",
+        sha256="256b446fca33ce637a87ee6f22951ae1bc167fbc6ee5cef033bbe0979279dbad",
+        url="file://{0}/orca-5.0.4-f.1_linux_x86-64_openmpi41.tar.xz".format(os.getcwd()),
+    )
+    version(
+        "5.0.3.4",
+        sha256="c53feb9d0f2ae998a79d7cfe91726598e38304bd86e80c772dfda011125d5b99",
+        url="file://{0}/orca-5.0.3-f.4_linux_x86-64_openmpi41.tar.xz".format(os.getcwd()),
+    )
+    version(
+        "5.0.3.1",
+        sha256="dea377459d61ef7d7e822e366420197ee2a4864991dfcdc4ea1a683f9be26c7f",
+        url="file://{0}/orca-5.0.3-f.1_linux_x86-64_openmpi41.tar.xz".format(os.getcwd()),
+    )
+
+    depends_on("libevent", type="run")
+    depends_on("libpciaccess", type="run")
+
+    # Map Orca version with the required OpenMPI version
+    openmpi_versions = {"5.0.3.1:5.0.4.1": "4.1.0:4.1.5"}
+    for orca_version, openmpi_version in openmpi_versions.items():
+        depends_on(
+            "openmpi@{0}".format(openmpi_version), type="run", when="@{0}".format(orca_version)
+        )
+
+    def install(self, spec, prefix):
+        mkdirp(prefix.bin)
+
+        install_tree("bin", prefix.bin)
+        install_tree("lib", prefix.lib)
+
+    def setup_run_environment(self, env):
+        env.prepend_path("LD_LIBRARY_PATH", self.spec["libevent"].prefix.lib)
+        env.prepend_path("LD_LIBRARY_PATH", self.spec["libpciaccess"].prefix.lib)
+        env.prepend_path("LD_LIBRARY_PATH", self.spec["openmpi"].prefix.lib)
diff --git a/var/spack/repos/builtin/packages/orca/package.py b/var/spack/repos/builtin/packages/orca/package.py
index 27d31a1bbb..d5c111c818 100644
--- a/var/spack/repos/builtin/packages/orca/package.py
+++ b/var/spack/repos/builtin/packages/orca/package.py
@@ -25,11 +25,6 @@ class Orca(Package):
     license("LGPL-2.1-or-later")
 
     version(
-        "5.0.3-f.1",
-        sha256="dea377459d61ef7d7e822e366420197ee2a4864991dfcdc4ea1a683f9be26c7f",
-        url="file://{0}/orca-5.0.3-f.1_linux_x86-64_shared_openmpi41.tar.xz".format(os.getcwd()),
-    )
-    version(
         "5.0.3",
         sha256="b8b9076d1711150a6d6cb3eb30b18e2782fa847c5a86d8404b9339faef105043",
         url="file://{0}/orca_5_0_3_linux_x86-64_shared_openmpi411.tar.xz".format(os.getcwd()),
@@ -55,13 +50,7 @@ class Orca(Package):
     depends_on("libpciaccess", type="run")
 
     # Map Orca version with the required OpenMPI version
-    openmpi_versions = {
-        "4.0.1.2": "2.0.2",
-        "4.2.0": "3.1.4",
-        "4.2.1": "3.1.4",
-        "5.0.3": "4.1.2",
-        "5.0.3-f.1": "4.1.2",
-    }
+    openmpi_versions = {"4.0.1.2": "2.0.2", "4.2.0": "3.1.4", "4.2.1": "3.1.4", "5.0.3": "4.1.2"}
     for orca_version, openmpi_version in openmpi_versions.items():
         depends_on(
             "openmpi@{0}".format(openmpi_version), type="run", when="@{0}".format(orca_version)
@@ -85,9 +74,6 @@ class Orca(Package):
 
             # there are READMEs in there but they don't hurt anyone
             install_tree(vername, prefix.bin)
-        if self.spec.satisfies("@5.0.3-f.1"):
-            install_tree("bin", prefix.bin)
-            install_tree("lib", prefix.lib)
         else:
             install_tree(".", prefix.bin)
 
@@ -99,9 +85,7 @@ class Orca(Package):
             install(mpirun_srun, prefix.bin.mpirun)
 
     def setup_run_environment(self, env):
-        # In 5.0.3-f.1 an RPATH is set to $ORGIN/../lib
-        if not self.spec.satisfies("@5.0.3-f.1"):
-            env.prepend_path("LD_LIBRARY_PATH", self.prefix.bin)
-            env.prepend_path("LD_LIBRARY_PATH", self.spec["libevent"].prefix.lib)
-            env.prepend_path("LD_LIBRARY_PATH", self.spec["libpciaccess"].prefix.lib)
-            env.prepend_path("LD_LIBRARY_PATH", self.spec["openmpi"].prefix.lib)
+        env.prepend_path("LD_LIBRARY_PATH", self.prefix.bin)
+        env.prepend_path("LD_LIBRARY_PATH", self.spec["libevent"].prefix.lib)
+        env.prepend_path("LD_LIBRARY_PATH", self.spec["libpciaccess"].prefix.lib)
+        env.prepend_path("LD_LIBRARY_PATH", self.spec["openmpi"].prefix.lib)