Install gaussian using their scripts (#16723)

* Create VMD recipe

This is a new recipe to install VMD on Spack-managed hosts.

* Fix lint errors.

* Use plain Package

As per peer-review:
- Use Package to build
- Use configure to create a Makefile
- Use install to copy files to prefix directory

* Move VMD package to correct path, duh...

* Restructure description so first short paragraph can be used by module files.

* Add an empty line as suggested by peer-review. That's how you separate paragraphs.

* Remove extra spaces.

* Use setup_build_environment since that's where you're supposed to export OS variblaes. Thanks to peer-review for spotting this.

* Create VMD recipe

This is a new recipe to install VMD on Spack-managed hosts.

* Fix lint errors.

* Use plain Package

As per peer-review:
- Use Package to build
- Use configure to create a Makefile
- Use install to copy files to prefix directory

* Move VMD package to correct path, duh...

* Add Cubist (#16069)

* Add Cubist

* enhance recipe

* Not using OS module anymore

* remove white space

* Fix build shell

* make Flake8 happy

* use bash shell for build

* Convert it To MakefilePackage as per peer-review

* dbcsr: expose all options, check openblas feats (#16034)

* dbcsr: expose all options, check openblas feats

* dbcsr: use Ninja to build, ensure serialized tests

* dbcsr: add myself as maintainer

* MPark.Variant: GCC 7.3.1 Conflict (#16081)

* MPark.Variant: GCC 7.3.1 Conflict

Due to an ICE in this specific patch-release of GCC, compile
errors in downstream packages should be avoided with a clean
conflict.

* Fix superfluous spaces

Co-Authored-By: Adam J. Stewart <ajstewart426@gmail.com>

* Fix typo

Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>

* Move VMD package to correct path, duh...

* Add an empty line as suggested by peer-review. That's how you separate paragraphs.

* New matlab versions (#16086)

* Add new version 1.1.1 (#16087)

* New package bonniepp added (#16091)

* openbabel: fix compilation errors (#16090)

- Disable maeparser as it is broken with CMake
- Added missing dependencies

* singularity: updated maintainer list (#16093)

* New version xrootd-4.11.3 (#16092)

* I added Gaussian 16. I also execute bsd/install to fix scripts instead of filtering them.

* revert VMD so only Gaussian is in my PR.

* revert VMD so only Gaussian is in my PR.

* revert VMD so only Gaussian is in my PR.

* I added myself as a package maintainer.

Co-authored-by: asmaahassan90 <31959389+asmaahassan90@users.noreply.github.com>
Co-authored-by: Tiziano Müller <tiziano.mueller@chem.uzh.ch>
Co-authored-by: Axel Huebl <axel.huebl@plasma.ninja>
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
Co-authored-by: Harmen Stoppels <harmenstoppels@gmail.com>
Co-authored-by: Amjad Kotobi <amjadkotbi@gmail.com>
Co-authored-by: athanasio <athanasio@users.noreply.github.com>
Co-authored-by: Carlos Arango Gutierrez <arangogutierrez@gmail.com>

var/spack/repos/builtin/packages/gaussian/package.py

@@ -2,7 +2,6 @@
 # Spack Project Developers. See the top-level COPYRIGHT file for details.
 #
 # SPDX-License-Identifier: (Apache-2.0 OR MIT)
-
 from spack import *
 import os
 
@@ -11,41 +10,50 @@ class Gaussian(Package):
     """Gaussian is a computer program for computational chemistry"""
 
     homepage = "http://www.gaussian.com/"
-    url = "file://{0}/g09.tgz".format(os.getcwd())
     manual_download = True
 
-    version('09', '7d4c95b535e68e48af183920df427e4e')
+    maintainers = ['antoniokaust']
+
+    version('16-B.01', sha256='0b2cf60aa85d2c8c8e7547446e60e8e8cb67eec20e5f13c4a3e4e7616dcdf122')
+    version('09-D.01', sha256='ef14885b5e334b6ec44a93bfd7225c634247dc946416af3087ab055bf05f54cd')
+
+    @property
+    def ver(self):
+        return self.version.string.split('-')[0]
+
+    @property
+    def g_root(self):
+        return join_path(self.prefix, 'g' + self.ver)
+
+    @property
+    def g_bsd(self):
+        return join_path(self.g_root, 'bsd')
+
+    def url_for_version(self, version):
+        return "file://{0}/g{1}.tgz".format(os.getcwd(), version)
 
     def install(self, spec, prefix):
-        install_tree('.', prefix.bin)
+        install_tree('.', self.g_root)
-        patch_install_files = ['flc',
+
-                               'linda8.2/opteron-linux/bin/flc',
+    @run_after('install')
-                               'linda8.2/opteron-linux/bin/LindaLauncher',
+    def bsd_install(self):
-                               'linda8.2/opteron-linux/bin/ntsnet',
+        with working_dir(self.g_root):
-                               'linda8.2/opteron-linux/bin/pmbuild',
+            bsd_install = Executable(join_path('bsd', 'install'))
-                               'linda8.2/opteron-linux/bin/vntsnet',
+            bsd_install()
-                               'ntsnet'
-                               ]
-        for filename in patch_install_files:
-            if os.path.isfile(filename):
-                filter_file('/mf/frisch/g09', prefix.bin, join_path(prefix.bin,
-                            filename), string='True')
-        patch_install_files = ['linda8.2/opteron-linux/bin/ntsnet',
-                               'linda8.2/opteron-linux/bin/vntsnet',
-                               ]
-        for filename in patch_install_files:
-            if os.path.isfile(filename):
-                filter_file('/usr/bin/linda', prefix.bin, join_path(prefix.bin,
-                            filename), string='True')
 
     def setup_run_environment(self, env):
-        env.set('g09root', self.prefix)
+        env.set('g' + self.ver + 'root', self.prefix)
-        env.set('GAUSSIANHOME', self.prefix)
+
-        env.set('GAUSS_EXEDIR', self.prefix.bin)
+        env.prepend_path('GAUSS_EXEDIR', self.g_root)
-        env.set('G09_BASIS', self.prefix.bin.basis)
+        env.prepend_path('GAUSS_EXEDIR', self.g_bsd)
-        env.set('GAUSS_LEXEDIR', join_path(self.prefix.bin, 'linda-exe'))
+
-        env.set('GAUSS_ARCHDIR', self.prefix.bin.arch)
+        env.prepend_path('PATH', self.g_root)
-        env.set('GAUSS_BSDDIR', self.prefix.bin.bsd)
+        env.prepend_path('PATH', self.g_bsd)
-        env.prepend_path('LD_LIBRARY_PATH', join_path(self.prefix.bin,
+
-                         'linda8.2', 'opteron-linux', 'lib'))
+        env.set('GAUSS_LEXEDIR', join_path(self.g_root, 'linda-exe'))
-        env.prepend_path('LD_LIBRARY_PATH', self.prefix.bin)
+        env.set('GAUSS_ARCHDIR', join_path(self.g_root, 'arch'))
+        env.set('GAUSS_BSDDIR', self.g_bsd)
+        env.set('G' + self.ver + 'BASIS', join_path(self.g_root, 'basis'))
+
+        env.prepend_path('LD_LIBRARY_PATH', self.g_root)
+        env.prepend_path('LD_LIBRARY_PATH', self.g_bsd)