votca-*: merge packages into one (#28073)

* votca-*: merge packages into one

* Update package.py

* votca-*: make old version as deprecated

* votca-*: mark stable deprecated as well

7 files changed, 129 insertions, 72 deletions

diff --git a/var/spack/repos/builtin/packages/votca-csg-tutorials/package.py b/var/spack/repos/builtin/packages/votca-csg-tutorials/package.py
index d544770e9c..a871a3c396 100644
--- a/var/spack/repos/builtin/packages/votca-csg-tutorials/package.py
+++ b/var/spack/repos/builtin/packages/votca-csg-tutorials/package.py
@@ -20,23 +20,21 @@ class VotcaCsgTutorials(CMakePackage):
     git      = "https://github.com/votca/csg-tutorials.git"
     maintainers = ['junghans']
 
-    version('master', branch='master')
-    version('stable', branch='stable')
-    version('2021.2', sha256='156c5ec55a288e3013d393e66a1d2f09ebf4f14056d50d081535004696e7f5ba')
-    version('2021.1', sha256='5ea1e6ca370e6e7845f9195495f5fb8bbd72d601980e123ae7852f491f03949a')
-    version('2021', sha256='2b85c69007bb7d773529020e55fd82fed65651ee21eedccca9a801ab248ece97')
-    version('1.6.4', sha256='34ef40db6b178a7f513f8a6f43e7caff6ecb498d66d7bf8bc44900bc7aea31dc')
-    version('1.6.3', sha256='709582b978d84f9de09ae6c3ba4ed28daec886d4e0431bc7d19c7246bd65f0b1')
-    version('1.6.2', sha256='7c25e76391f3ffdd15f8a91aeed2d3ce7377591f128ed4ae34b36eca20e5af8f')
-    version('1.6.1', sha256='d8428c4a03ce42d88317045ec555af3defa022fd9a61f05e07b57c5577288c8c')
-    version('1.6', sha256='54946c647724f1beb95942d47ec7f4cf7a95a59ec7268522693d5ec723585daf')
-    version('1.5.1',   sha256='e35cea92df0e7d05ca7b449c1b5d84d887a3a23c7796abe3b84e4d6feec7faca')
-    version('1.5',     sha256='03b841fb94129cf59781a7a5e3b71936c414aa9dfa17a50d7bc856d46274580c')
-    version('1.4.1',   sha256='623724192c3a7d76b603a74a3326f181045f10f38b9f56dce754a90f1a74556e')
-    version('1.4',     sha256='27d50acd68a9d8557fef18ec2b0c62841ae91c22275ab9afbd65c35e4dd5f719')
+    version('stable', branch='stable', deprecated=True)
+    version('2021.2', sha256='156c5ec55a288e3013d393e66a1d2f09ebf4f14056d50d081535004696e7f5ba', deprecated=True)
+    version('2021.1', sha256='5ea1e6ca370e6e7845f9195495f5fb8bbd72d601980e123ae7852f491f03949a', deprecated=True)
+    version('2021', sha256='2b85c69007bb7d773529020e55fd82fed65651ee21eedccca9a801ab248ece97', deprecated=True)
+    version('1.6.4', sha256='34ef40db6b178a7f513f8a6f43e7caff6ecb498d66d7bf8bc44900bc7aea31dc', deprecated=True)
+    version('1.6.3', sha256='709582b978d84f9de09ae6c3ba4ed28daec886d4e0431bc7d19c7246bd65f0b1', deprecated=True)
+    version('1.6.2', sha256='7c25e76391f3ffdd15f8a91aeed2d3ce7377591f128ed4ae34b36eca20e5af8f', deprecated=True)
+    version('1.6.1', sha256='d8428c4a03ce42d88317045ec555af3defa022fd9a61f05e07b57c5577288c8c', deprecated=True)
+    version('1.6', sha256='54946c647724f1beb95942d47ec7f4cf7a95a59ec7268522693d5ec723585daf', deprecated=True)
+    version('1.5.1',   sha256='e35cea92df0e7d05ca7b449c1b5d84d887a3a23c7796abe3b84e4d6feec7faca', deprecated=True)
+    version('1.5',     sha256='03b841fb94129cf59781a7a5e3b71936c414aa9dfa17a50d7bc856d46274580c', deprecated=True)
+    version('1.4.1',   sha256='623724192c3a7d76b603a74a3326f181045f10f38b9f56dce754a90f1a74556e', deprecated=True)
+    version('1.4',     sha256='27d50acd68a9d8557fef18ec2b0c62841ae91c22275ab9afbd65c35e4dd5f719', deprecated=True)
 
     for v in ["1.4", "1.4.1", "1.5", "1.5.1", "1.6", "1.6.1", "1.6.2",
-              "1.6.3", "1.6.4", "2021", "2021.1", "2021.2", "master",
-              "stable"]:
+              "1.6.3", "1.6.4", "2021", "2021.1", "2021.2", "stable"]:
         depends_on('votca-csg@%s' % v, when="@%s:%s.0" % (v, v))
     depends_on("boost")
diff --git a/var/spack/repos/builtin/packages/votca-csg/package.py b/var/spack/repos/builtin/packages/votca-csg/package.py
index 986d064e87..83ce2cedb2 100644
--- a/var/spack/repos/builtin/packages/votca-csg/package.py
+++ b/var/spack/repos/builtin/packages/votca-csg/package.py
@@ -20,25 +20,23 @@ class VotcaCsg(CMakePackage):
     git      = "https://github.com/votca/csg.git"
     maintainers = ['junghans']
 
-    version('master', branch='master')
-    version('stable', branch='stable')
-    version('2021.2', sha256='4c58ea90cc1b7fe95f7bc00634faadba945316417e741192d715cea6aa83f4ac')
-    version('2021.1', sha256='1e9cf90ddd7539e711e795292b721a4ee130a2089e659fa068a12960b77fff14')
-    version('2021', sha256='d66c9b30ce2a56d630d5db281444447d398be643005ebea70d3735fb60357305')
-    version('1.6.4', sha256='eae771b623f3c3edb09744030d053f10c75d64bad919df26c4f9bf3bfaa1cf86')
-    version('1.6.3', sha256='35456b1f3116364b10ada37d99798294bd2d3df2e670cef3936251f88036ef88')
-    version('1.6.2', sha256='96b244b282005259832ed6ec0dc22dafe132dcfc3d73dcd8e53b62f40befb545')
-    version('1.6.1', sha256='ed12bcb1ccdf71f54e21cdcc9803add4b8ebdc6b8263cb5b0034f5db01e31dbb')
-    version('1.6', sha256='8cf6a4ac3ef7347c720a44d8a676f8cbd1462e162f6113de39f27b89354465ea')
-    version('1.5.1', sha256='7fca1261bd267bf38d2edd26259730fed3126c0c3fd91fb81940dbe17bb568fd')
-    version('1.5', sha256='160387cdc51f87dd20ff2e2eed97086beee415d48f3c92f4199f6109068c8ff4')
-    version('1.4.1', sha256='41dccaecadd0165c011bec36a113629e27745a5a133d1a042efe4356acdb5450')
-    version('1.4', sha256='c13e7febd792de8c3d426203f089bd4d33b8067f9db5e8840e4579c88b61146e')
+    version('stable', branch='stable', deprecated=True)
+    version('2021.2', sha256='4c58ea90cc1b7fe95f7bc00634faadba945316417e741192d715cea6aa83f4ac', deprecated=True)
+    version('2021.1', sha256='1e9cf90ddd7539e711e795292b721a4ee130a2089e659fa068a12960b77fff14', deprecated=True)
+    version('2021', sha256='d66c9b30ce2a56d630d5db281444447d398be643005ebea70d3735fb60357305', deprecated=True)
+    version('1.6.4', sha256='eae771b623f3c3edb09744030d053f10c75d64bad919df26c4f9bf3bfaa1cf86', deprecated=True)
+    version('1.6.3', sha256='35456b1f3116364b10ada37d99798294bd2d3df2e670cef3936251f88036ef88', deprecated=True)
+    version('1.6.2', sha256='96b244b282005259832ed6ec0dc22dafe132dcfc3d73dcd8e53b62f40befb545', deprecated=True)
+    version('1.6.1', sha256='ed12bcb1ccdf71f54e21cdcc9803add4b8ebdc6b8263cb5b0034f5db01e31dbb', deprecated=True)
+    version('1.6', sha256='8cf6a4ac3ef7347c720a44d8a676f8cbd1462e162f6113de39f27b89354465ea', deprecated=True)
+    version('1.5.1', sha256='7fca1261bd267bf38d2edd26259730fed3126c0c3fd91fb81940dbe17bb568fd', deprecated=True)
+    version('1.5', sha256='160387cdc51f87dd20ff2e2eed97086beee415d48f3c92f4199f6109068c8ff4', deprecated=True)
+    version('1.4.1', sha256='41dccaecadd0165c011bec36a113629e27745a5a133d1a042efe4356acdb5450', deprecated=True)
+    version('1.4', sha256='c13e7febd792de8c3d426203f089bd4d33b8067f9db5e8840e4579c88b61146e', deprecated=True)
 
     depends_on("cmake@2.8:", type='build')
     for v in ["1.4", "1.4.1", "1.5", "1.5.1", "1.6", "1.6.1", "1.6.2",
-              "1.6.3", "1.6.4", "2021", "2021.1", "2021.2", "master",
-              "stable"]:
+              "1.6.3", "1.6.4", "2021", "2021.1", "2021.2", "stable"]:
         depends_on('votca-tools@%s' % v, when="@%s:%s.0" % (v, v))
     depends_on("boost")
     depends_on("gromacs~mpi@5.1:2019")
diff --git a/var/spack/repos/builtin/packages/votca-csgapps/package.py b/var/spack/repos/builtin/packages/votca-csgapps/package.py
index 8b90e7ba8a..c2978d9e62 100644
--- a/var/spack/repos/builtin/packages/votca-csgapps/package.py
+++ b/var/spack/repos/builtin/packages/votca-csgapps/package.py
@@ -20,15 +20,15 @@ class VotcaCsgapps(CMakePackage):
     git      = "https://github.com/votca/csgapps.git"
     maintainers = ['junghans']
 
-    version('1.6.4', sha256='ef3d6fbc7f2ff2f29af7d170a5351ae3c37f52ca4c2b1697b1d2e30c26ff4eb1')
-    version('1.6.3', sha256='fdb6a94eabdfe1bfae6002da16e364086d036c2dc24700a941b73d5bb1afc422')
-    version('1.6.2', sha256='f7db0bda27d4419c570f44dc60d04b1fd7b4cdcf10db6301005fca70111fcfe3')
-    version('1.6.1', sha256='03c7cef2a76e73cf953b2b5ea2cdca765ec1a2627d0a9d8869d46166e63d197c')
-    version('1.6', sha256='084bbc5b179bb7eb8f6671d2d5fa13e69e68946570c9120a7e4b10aff1866e2e')
-    version('1.5.1',   sha256='b4946711e88a1745688b6cce5aad872e6e2ea200fededf38d77a864883e3750e')
-    version('1.5',     sha256='18b40ce6222509bc70aa9d56b8c538cd5903edf7294d6f95530668e555206d5b')
-    version('1.4.1',   sha256='095d9ee4cd49d2fd79c10e0e84e6890b755e54dec6a5cd580a2b4241ba230a2b')
-    version('1.4',     sha256='4ea8348c2f7de3cc488f48fbd8652e69b52515441952766c06ff67ed1aaf69a0')
+    version('1.6.4', sha256='ef3d6fbc7f2ff2f29af7d170a5351ae3c37f52ca4c2b1697b1d2e30c26ff4eb1', deprecated=True)
+    version('1.6.3', sha256='fdb6a94eabdfe1bfae6002da16e364086d036c2dc24700a941b73d5bb1afc422', deprecated=True)
+    version('1.6.2', sha256='f7db0bda27d4419c570f44dc60d04b1fd7b4cdcf10db6301005fca70111fcfe3', deprecated=True)
+    version('1.6.1', sha256='03c7cef2a76e73cf953b2b5ea2cdca765ec1a2627d0a9d8869d46166e63d197c', deprecated=True)
+    version('1.6', sha256='084bbc5b179bb7eb8f6671d2d5fa13e69e68946570c9120a7e4b10aff1866e2e', deprecated=True)
+    version('1.5.1',   sha256='b4946711e88a1745688b6cce5aad872e6e2ea200fededf38d77a864883e3750e', deprecated=True)
+    version('1.5',     sha256='18b40ce6222509bc70aa9d56b8c538cd5903edf7294d6f95530668e555206d5b', deprecated=True)
+    version('1.4.1',   sha256='095d9ee4cd49d2fd79c10e0e84e6890b755e54dec6a5cd580a2b4241ba230a2b', deprecated=True)
+    version('1.4',     sha256='4ea8348c2f7de3cc488f48fbd8652e69b52515441952766c06ff67ed1aaf69a0', deprecated=True)
 
     for v in ["1.4", "1.4.1", "1.5", "1.5.1", "1.6", "1.6.1", "1.6.2",
               "1.6.3", "1.6.4"]:
diff --git a/var/spack/repos/builtin/packages/votca-ctp/package.py b/var/spack/repos/builtin/packages/votca-ctp/package.py
index 74c2819810..d3c7db41a7 100644
--- a/var/spack/repos/builtin/packages/votca-ctp/package.py
+++ b/var/spack/repos/builtin/packages/votca-ctp/package.py
@@ -19,9 +19,8 @@ class VotcaCtp(CMakePackage):
     url      = "https://github.com/votca/ctp/tarball/v1.5"
     git      = "https://github.com/votca/ctp.git"
 
-    version('master', branch='master')
-    version('1.5.1', sha256='ef957c2f6b09335d0d27ecb7e1b80b55e76a100247bc0d0b3cfef7718d2a1126')
-    version('1.5', sha256='31eb6bcc9339e575116f0c91fe7a4ce7d4189f31f0640329c993fea911401d65')
+    version('1.5.1', sha256='ef957c2f6b09335d0d27ecb7e1b80b55e76a100247bc0d0b3cfef7718d2a1126', deprecated=True)
+    version('1.5', sha256='31eb6bcc9339e575116f0c91fe7a4ce7d4189f31f0640329c993fea911401d65', deprecated=True)
 
     depends_on("cmake@2.8:", type='build')
     depends_on('votca-tools@1.5.1')
diff --git a/var/spack/repos/builtin/packages/votca-tools/package.py b/var/spack/repos/builtin/packages/votca-tools/package.py
index 0c72242b0c..a253b9857d 100644
--- a/var/spack/repos/builtin/packages/votca-tools/package.py
+++ b/var/spack/repos/builtin/packages/votca-tools/package.py
@@ -20,20 +20,19 @@ class VotcaTools(CMakePackage):
     git      = "https://github.com/votca/tools.git"
     maintainers = ['junghans']
 
-    version('master', branch='master')
-    version('stable', branch='stable')
-    version('2021.2', sha256='2cd3175b65924803aff90dce49f60e1dda9015988a453d60358e51f0dbb4292d')
-    version('2021.1', sha256='c2fdf5ab72fc75580fb3623182fa88dd0eed856388bdc862aff42148bb0a16e7')
-    version('2021', sha256='b84f68ba4a8bfae7b06b61e1e078dcbfb3b340c516da3be39ef545152da00ccd')
-    version('1.6.4', sha256='aa79ef4617a80ba3ca063932d5ee0d5767c0285b4b613abd373ad3c986ab9f4c')
-    version('1.6.3', sha256='b4ba63861f4342070d81309992f76c4cc798dffeab894bff64799881e75b3cc2')
-    version('1.6.2', sha256='1b31e0dd7550b80b963e6714d671f3516d68ebc1e75068a5d827a6e8b4f1759a')
-    version('1.6.1', sha256='3e8f51d484cb3fdfbeb851aab387807ba4c40aecef8317c90182da68ad282dcc')
-    version('1.6', sha256='cfd0fedc80fecd009f743b5df47777508d76bf3ef294a508a9f11fbb42efe9a5')
-    version('1.5.1', sha256='4be4fe25a2910e24e1720cd9022d214001d38196033ade8f9d6e618b4f47d5c4')
-    version('1.5', sha256='a82a6596c24ff06e79eab17ca02f4405745ceeeb66369693a59023ad0b62cf22')
-    version('1.4.1', sha256='b6b87f6bec8db641a1d8660422ca44919252a69494b32ba6c8c9ac986bae9a65')
-    version('1.4', sha256='41638122e7e59852af61d391b4ab8c308fd2e16652f768077e13a99d206ec5d3')
+    version('stable', branch='stable', deprecated=True)
+    version('2021.2', sha256='2cd3175b65924803aff90dce49f60e1dda9015988a453d60358e51f0dbb4292d', deprecated=True)
+    version('2021.1', sha256='c2fdf5ab72fc75580fb3623182fa88dd0eed856388bdc862aff42148bb0a16e7', deprecated=True)
+    version('2021', sha256='b84f68ba4a8bfae7b06b61e1e078dcbfb3b340c516da3be39ef545152da00ccd', deprecated=True)
+    version('1.6.4', sha256='aa79ef4617a80ba3ca063932d5ee0d5767c0285b4b613abd373ad3c986ab9f4c', deprecated=True)
+    version('1.6.3', sha256='b4ba63861f4342070d81309992f76c4cc798dffeab894bff64799881e75b3cc2', deprecated=True)
+    version('1.6.2', sha256='1b31e0dd7550b80b963e6714d671f3516d68ebc1e75068a5d827a6e8b4f1759a', deprecated=True)
+    version('1.6.1', sha256='3e8f51d484cb3fdfbeb851aab387807ba4c40aecef8317c90182da68ad282dcc', deprecated=True)
+    version('1.6', sha256='cfd0fedc80fecd009f743b5df47777508d76bf3ef294a508a9f11fbb42efe9a5', deprecated=True)
+    version('1.5.1', sha256='4be4fe25a2910e24e1720cd9022d214001d38196033ade8f9d6e618b4f47d5c4', deprecated=True)
+    version('1.5', sha256='a82a6596c24ff06e79eab17ca02f4405745ceeeb66369693a59023ad0b62cf22', deprecated=True)
+    version('1.4.1', sha256='b6b87f6bec8db641a1d8660422ca44919252a69494b32ba6c8c9ac986bae9a65', deprecated=True)
+    version('1.4', sha256='41638122e7e59852af61d391b4ab8c308fd2e16652f768077e13a99d206ec5d3', deprecated=True)
 
     # https://github.com/votca/tools/pull/229, fix mkl in exported target
     patch("https://github.com/votca/tools/pull/229.patch", sha256="250d0b679e5d3104e3c8d6adf99751b71386c7ed4cbdae1c75408717ef3f401f", when="@1.6:1.6.0+mkl")
diff --git a/var/spack/repos/builtin/packages/votca-xtp/package.py b/var/spack/repos/builtin/packages/votca-xtp/package.py
index c9b24f784f..141afdb44c 100644
--- a/var/spack/repos/builtin/packages/votca-xtp/package.py
+++ b/var/spack/repos/builtin/packages/votca-xtp/package.py
@@ -20,24 +20,23 @@ class VotcaXtp(CMakePackage):
     git      = "https://github.com/votca/xtp.git"
     maintainers = ['junghans']
 
-    version('master', branch='master')
-    version('stable', branch='stable')
-    version('2021.2', sha256='a13180cc05a24c441326a2b209e4d1cc6b176f1b8d7aec1aea46b627e230ff8c')
-    version('2021.1', sha256='8ce112fc40676690369133188848dfeb3875d57351286cad4c312057a4dd767b')
-    version('2021', sha256='43bb5a52fec675738f4b5896f0833a1c1090bd7e74f97769697495abf4652e40')
-    version('1.6.4', sha256='699a835954556cf6b2f20dac7942c1761c6dd6c6c3fbdde62c8bfcfd71ee075b')
-    version('1.6.3', sha256='757b9a6a470b3c356f638d62269c5b72b8ace374f006658aef8bb6afd1ad1413')
-    version('1.6.2', sha256='b51a28cddceca6998b981ad61466617ad624d577ce424c0653d92a680f460061')
-    version('1.6.1', sha256='886af50bc12457bbafb06dc927b7fd4cadc3db1b4615b24a08953f6b358debef')
-    version('1.6', sha256='695c2d9d3f924103481529f992e3723bdce10b8edfc294421a849cdf51dbbb6e')
-    version('1.5.1', sha256='17a7722e5a32d236e4f1f6f88b680da4ba5f52bcf65bca3687c6a1c731d10881')
-    version('1.5', sha256='b40b6d19e13f0650e84b8beebe86ce5c09071624f18d66df826f9d8584b4d3c8')
-    version('1.4.1', sha256='4b53d371d6cf648c9e9e9bd1f104d349cafeaf10a02866e3f1d05c574b595a21')
+    version('stable', branch='stable', deprecated=True)
+    version('2021.2', sha256='a13180cc05a24c441326a2b209e4d1cc6b176f1b8d7aec1aea46b627e230ff8c', deprecated=True)
+    version('2021.1', sha256='8ce112fc40676690369133188848dfeb3875d57351286cad4c312057a4dd767b', deprecated=True)
+    version('2021', sha256='43bb5a52fec675738f4b5896f0833a1c1090bd7e74f97769697495abf4652e40', deprecated=True)
+    version('1.6.4', sha256='699a835954556cf6b2f20dac7942c1761c6dd6c6c3fbdde62c8bfcfd71ee075b', deprecated=True)
+    version('1.6.3', sha256='757b9a6a470b3c356f638d62269c5b72b8ace374f006658aef8bb6afd1ad1413', deprecated=True)
+    version('1.6.2', sha256='b51a28cddceca6998b981ad61466617ad624d577ce424c0653d92a680f460061', deprecated=True)
+    version('1.6.1', sha256='886af50bc12457bbafb06dc927b7fd4cadc3db1b4615b24a08953f6b358debef', deprecated=True)
+    version('1.6', sha256='695c2d9d3f924103481529f992e3723bdce10b8edfc294421a849cdf51dbbb6e', deprecated=True)
+    version('1.5.1', sha256='17a7722e5a32d236e4f1f6f88b680da4ba5f52bcf65bca3687c6a1c731d10881', deprecated=True)
+    version('1.5', sha256='b40b6d19e13f0650e84b8beebe86ce5c09071624f18d66df826f9d8584b4d3c8', deprecated=True)
+    version('1.4.1', sha256='4b53d371d6cf648c9e9e9bd1f104d349cafeaf10a02866e3f1d05c574b595a21', deprecated=True)
 
     depends_on("cmake@2.8:", type='build')
     for v in ["1.4.1", "1.5", "1.5.1", "1.6", "1.6.1", "1.6.2",
               "1.6.3", "1.6.4", "2021", "2021.1", "2021.2",
-              "master", "stable"]:
+              "stable"]:
         depends_on('votca-tools@%s' % v, when="@%s:%s.0" % (v, v))
         depends_on('votca-csg@%s' % v, when="@%s:%s.0" % (v, v))
     depends_on("libxc", when='@stable,1.5:')
diff --git a/var/spack/repos/builtin/packages/votca/package.py b/var/spack/repos/builtin/packages/votca/package.py
new file mode 100644
index 0000000000..647a5ed13a
--- /dev/null
+++ b/var/spack/repos/builtin/packages/votca/package.py
@@ -0,0 +1,64 @@
+# Copyright 2013-2021 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 import *
+
+
+class Votca(CMakePackage):
+    """VOTCA is a software package which focuses on the analysis of molecular
+       dynamics data, the development of systematic coarse-graining techniques
+       as well as methods used for simulating microscopic charge (and exciton)
+       transport in disordered semiconductors.
+    """
+    homepage = "https://www.votca.org"
+    url      = "https://github.com/votca/votca/tarball/v2022-rc.1"
+    git      = "https://github.com/votca/xtp.git"
+    maintainers = ['junghans']
+
+    version('master', branch='master')
+    version('stable', branch='stable')
+    version('2022-rc.2', sha256='eefde51470ec1437d0127fb02c2745f33e434deff53cdaee97691c36ce447fb1')
+    version('2022-rc.1', sha256='d53ca9fde364a97d91bf3bed15223536ffa598b2dec7bccd459accae265391b1')
+
+    variant('mkl', default=False, description='Build with MKL support')
+    variant('new-gmx', default=False, description='Build against gromacs>2019 - no tabulated kernels')
+    conflicts('votca-tools')
+    conflicts('votca-csg')
+    conflicts('votca-xtp')
+
+    depends_on("cmake@3.13:", type='build')
+    depends_on("expat")
+    depends_on("fftw-api@3")
+    depends_on("eigen@3.3:")
+    depends_on("boost")
+    depends_on('mkl', when='+mkl')
+    depends_on("libxc")
+    depends_on("hdf5+cxx~mpi")
+    depends_on("libint@2.6.0:")
+    depends_on("libecpint")
+    depends_on("py-h5py")
+    depends_on("py-lxml")
+    depends_on("gromacs~mpi@5.1:")
+    depends_on("gromacs~mpi@5.1:2019", when="~new-gmx")
+    depends_on('lammps', type='test')
+    depends_on('py-espresso', type='test')
+    depends_on('py-pytest', type='test')
+
+    def cmake_args(self):
+        args = [
+            '-DINSTALL_RC_FILES=OFF',
+            '-DBUILD_XTP=ON',
+            '-DBUILD_CSGAPPS=ON',
+        ]
+
+        if '~mkl' in self.spec:
+            args.append('-DCMAKE_DISABLE_FIND_PACKAGE_MKL=ON')
+
+        if self.run_tests:
+            args.append('-DENABLE_TESTING=ON')
+            args.append('-DENABLE_REGRESSION_TESTING=ON')
+
+        return args