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Merge pull request #21866 from Crivella/feature-QE-7.4
{chem}[foss/2024a] QuantumESPRESSO v7.4- Loading branch information
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easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.4-d3q.patch
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,30 @@ | ||
| Fix line length greather than 132 characters. | ||
| Also fix the use of ZGEMM3M, which is not available in the FlexiBLAS library. | ||
| See https://github.com/anharmonic/d3q/issues/22 | ||
| --- a/d3q/thermal2/PROGRAM_r2q.f90 | ||
| +++ b/d3q/thermal2/PROGRAM_r2q.f90 | ||
| @@ -744,7 +744,8 @@ PROGRAM r2q | ||
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| WRITE(*,'(2x,a,f12.8)') "Note: q-point and path length in units of 2pi/alat, conversion to bohr^-1: ", S%tpiba | ||
| - WRITE(*,'(2x,2(a,f12.8))') "Note: phonons are in cm^-1, conversion to Rydberg: ", 1.d+5/RY_TO_CMM1,"E-5 to THz:", RY_TO_THZ/RY_TO_CMM1 | ||
| + WRITE(*,'(2x,2(a,f12.8))') "Note: phonons are in cm^-1, conversion to Rydberg: ", & | ||
| + 1.d+5/RY_TO_CMM1,"E-5 to THz:", RY_TO_THZ/RY_TO_CMM1 | ||
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| IF( input%calculation=="dos") THEN | ||
| CALL PH_DOS(input,S,fc2) | ||
| diff --git a/thermal2/functions.f90 b/thermal2/functions.f90 | ||
| index 90d8a90..9e9adb2 100644 | ||
| --- a/d3q/thermal2/functions.f90 | ||
| +++ b/d3q/thermal2/functions.f90 | ||
| @@ -465,8 +465,8 @@ end subroutine quicksort_idx | ||
| ! | ||
| !rotate_d2 = MATMUL(TRANSPOSE(CONJG(U)), MATMUL(D,U)) | ||
| ! | ||
| - CALL ZGEMM3M('N', 'N', nat3, nat3, nat3, alpha, D, nat3, U, nat3, beta, A, nat3) | ||
| - CALL ZGEMM3M('C', 'N', nat3, nat3, nat3, alpha, U, nat3, A, nat3, beta, rotate_d2, nat3) | ||
| + CALL ZGEMM('N', 'N', nat3, nat3, nat3, alpha, D, nat3, U, nat3, beta, A, nat3) | ||
| + CALL ZGEMM('C', 'N', nat3, nat3, nat3, alpha, U, nat3, A, nat3, beta, rotate_d2, nat3) | ||
| ! | ||
| END FUNCTION | ||
| ! |
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easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.4-foss-2024a.eb
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,147 @@ | ||
| name = 'QuantumESPRESSO' | ||
| version = '7.4' | ||
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| homepage = 'https://www.quantum-espresso.org' | ||
| description = """Quantum ESPRESSO is an integrated suite of computer codes | ||
| for electronic-structure calculations and materials modeling at the nanoscale. | ||
| It is based on density-functional theory, plane waves, and pseudopotentials | ||
| (both norm-conserving and ultrasoft). | ||
| """ | ||
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| toolchain = {'name': 'foss', 'version': '2024a'} | ||
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| toolchainopts = { | ||
| "usempi": True, | ||
| "openmp": True, | ||
| } | ||
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| # Check hashes inside external/submodule_commit_hash_records when making file for new version | ||
| local_lapack_hash = "12d825396fcef1e0a1b27be9f119f9e554621e55" | ||
| local_mbd_hash = "89a3cc199c0a200c9f0f688c3229ef6b9a8d63bd" | ||
| local_devxlib_hash = "a6b89ef77b1ceda48e967921f1f5488d2df9226d" | ||
| local_fox_hash = "3453648e6837658b747b895bb7bef4b1ed2eac40" | ||
| # Different from the one at tag qe-7.4, see https://github.com/anharmonic/d3q/issues/22 | ||
| local_d3q_hash = "808acbaf012468f42147d8d6af452ec64b9e5ab0" | ||
| # Different from the one at tag qe-7.4 | ||
| local_qe_gipaw_hash = "9b2ae1a46cae045cc04ef02c1072f2e1e74873b2" | ||
| local_qmcpack_hash = "f72ab25fa4ea755c1b4b230ae8074b47d5509c70" | ||
| local_w90_hash = "1d6b187374a2d50b509e5e79e2cab01a79ff7ce1" | ||
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| sources = [ | ||
| { | ||
| "filename": "q-e-qe-%(version)s.tar.gz", | ||
| "extract_cmd": "mkdir -p %(builddir)s/qe-%(version)s && tar xzvf %s --strip-components=1 -C $_", | ||
| "source_urls": ["https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s"], | ||
| }, | ||
| { | ||
| "filename": "lapack-%s.tar.gz" % local_lapack_hash, | ||
| "git_config": { | ||
| "url": "https://github.com/Reference-LAPACK", | ||
| "repo_name": "lapack", | ||
| "commit": local_lapack_hash, | ||
| }, | ||
| }, | ||
| { | ||
| "filename": "mbd-%s.tar.gz" % local_mbd_hash, | ||
| "git_config": { | ||
| "url": "https://github.com/libmbd", | ||
| "repo_name": "libmbd", | ||
| "commit": local_mbd_hash, | ||
| 'clone_into': 'mbd', | ||
| }, | ||
| }, | ||
| { | ||
| "filename": "devxlib-%s.tar.gz" % local_devxlib_hash, | ||
| "git_config": { | ||
| "url": "https://gitlab.com/max-centre/components", | ||
| "repo_name": "devicexlib", | ||
| "commit": local_devxlib_hash, | ||
| 'clone_into': 'devxlib', | ||
| }, | ||
| }, | ||
| { | ||
| "filename": "d3q-%s.tar.gz" % local_d3q_hash, | ||
| "git_config": { | ||
| "url": "https://github.com/anharmonic", | ||
| "repo_name": "d3q", | ||
| "commit": local_d3q_hash, | ||
| }, | ||
| }, | ||
| { | ||
| "filename": "fox-%s.tar.gz" % local_fox_hash, | ||
| "git_config": { | ||
| "url": "https://github.com/pietrodelugas", | ||
| "repo_name": "fox", | ||
| "commit": local_fox_hash, | ||
| }, | ||
| }, | ||
| { | ||
| "filename": "qe-gipaw-%s.tar.gz" % local_qe_gipaw_hash, | ||
| "git_config": { | ||
| "url": "https://github.com/dceresoli", | ||
| "repo_name": "qe-gipaw", | ||
| "commit": local_qe_gipaw_hash, | ||
| }, | ||
| }, | ||
| { | ||
| "filename": "pw2qmcpack-%s.tar.gz" % local_qmcpack_hash, | ||
| "git_config": { | ||
| "url": "https://github.com/QMCPACK", | ||
| "repo_name": "pw2qmcpack", | ||
| "commit": local_qmcpack_hash, | ||
| }, | ||
| }, | ||
| { | ||
| "filename": "wannier90-%s.tar.gz" % local_w90_hash, | ||
| "git_config": { | ||
| "url": "https://github.com/wannier-developers", | ||
| "repo_name": "wannier90", | ||
| "commit": local_w90_hash, | ||
| }, | ||
| }, | ||
| ] | ||
| patches = [ | ||
| { | ||
| 'name': 'QuantumESPRESSO-7.4-d3q.patch', | ||
| 'sourcepath': '../' # Needed as patches are normally applied to the first `finalpath` directory | ||
| }, | ||
| ] | ||
| # Holding off git clone checksum checks untill 5.0.x | ||
| # See https://github.com/easybuilders/easybuild-framework/pull/4248 | ||
| checksums = [ | ||
| 'b15dcfe25f4fbf15ccd34c1194021e90996393478226e601d876f7dea481d104', | ||
| None, None, None, None, None, None, None, None, | ||
| '1f1686365fbf0cc56f634e072a92b3d336fe454348e514d0b4136d447f0d4923' | ||
| ] | ||
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| builddependencies = [ | ||
| ('M4', '1.4.19'), | ||
| ('CMake', '3.29.3'), | ||
| ('pkgconf', '2.2.0'), | ||
| ] | ||
| dependencies = [ | ||
| ('HDF5', '1.14.5'), | ||
| ('ELPA', '2024.05.001'), | ||
| ('libxc', '6.2.2'), | ||
| ] | ||
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| # Disabled because of | ||
| # https://gitlab.com/QEF/q-e/-/issues/667 | ||
| # https://github.com/anharmonic/d3q/issues/15 | ||
| build_shared_libs = False | ||
| with_scalapack = True | ||
| with_fox = True | ||
| with_gipaw = True | ||
| with_d3q = True | ||
| with_qmcpack = True | ||
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| moduleclass = "chem" | ||
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| test_suite_threshold = ( | ||
| 0.98 | ||
| ) | ||
| test_suite_max_failed = ( | ||
| 5 # Allow for some flaky tests (failed due to strict thresholds) | ||
| ) | ||
| test_suite_allow_failures = [] |