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wannier90: Update to 3.1.0. Comment on a few test failures.

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dstrubbe committed Jun 30, 2020
1 parent 39ca998 commit 04ee58007ca1349af4c45bbbede429f94d5f69d7
Showing with 35 additions and 7 deletions.
  1. +35 −7 science/wannier90/Portfile
@@ -5,7 +5,8 @@ PortGroup compilers 1.0
PortGroup linear_algebra 1.0

name wannier90
version 3.0.0
version 3.1.0
revision 0
categories science
platforms darwin
license GPL-2+
@@ -21,10 +22,10 @@ long_description Wannier90 uses inputs from an electronic-structure code \
homepage http://www.wannier.org
master_sites https://github.com/wannier-developers/wannier90/archive

checksums rmd160 cf937b9854e64ea545fe81ce063a02689aefa8de \
sha1 233773801b170d46200004dd1c0db8cdf7003ddd \
sha256 f196e441dcd7b67159a1d09d2d7de2893b011a9f03aab6b30c4703ecbf20fe5b \
size 71943515
checksums rmd160 d9d1117c3ccc4dde4e5b4181ef230e84edd8e18c \
sha1 1d4447775e245f43967ab8a37ba475c2f1547936 \
sha256 40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254 \
size 101211573

distname v${version}
worksrcdir ${name}-${version}
@@ -59,12 +60,39 @@ compilers.choose f90
compilers.setup require_fortran

variant threads requires atlas description {Build with threaded ATLAS} {}
# test fails with tiny discrepancies:
# tests/testw90_example26 - gaas.win: **FAILED**
# test fails with small discrepancies:
#tests/testpostw90_fe_kpathcurv - Fe.win: **FAILED**.
#bandcurvz
# ERROR: relative error 1.24e+02 greater than 1.00e+02. (Test: 5.9210191e-20. Benchmark: 4.7482879e-22.)
#tests/testpostw90_fe_kpathmorbcurv - Fe.win: Passed.
#tests/testpostw90_fe_kslicecurv - Fe.win: **FAILED**.
#bandcurvz
# ERROR: relative error 1.24e+02 greater than 1.00e+02. (Test: 5.9210191e-20. Benchmark: 4.7482879e-22.)
#bandcurvz
# ERROR: relative error 1.18e+02 greater than 1.00e+02. (Test: 5.8410051e-20. Benchmark: 4.914996e-22.)
#tests/testw90_example26 - gaas.win: **FAILED**.
#final_spreads
# ERROR: absolute error 3.53e-06 greater than 3.00e-06. (Test: 2.7477301. Benchmark: 2.74772657.)
#final_spreads
# ERROR: absolute error 3.53e-06 greater than 3.00e-06. (Test: 2.7477301. Benchmark: 2.74772657.)
#final_spreads
# ERROR: absolute error 3.53e-06 greater than 3.00e-06. (Test: 2.7477301. Benchmark: 2.74772657.)
#omegaRest
# ERROR: absolute error 1.06e-05 greater than 1.00e-05. (Test: 11.511365424. Benchmark: 11.511354835.)

test.run yes
test.target test-serial

# without threads small discrepancies for
#tests/testw90_example03 - silicon.win: **FAILED**.
#final_spreads
# ERROR: absolute error 3.37e-06 greater than 3.00e-06. (Test: 1.81247943. Benchmark: 1.81247606.)
#tests/testpostw90_pt_kpathbandsshc - Pt.win: **FAILED**.
#shc
# ERROR: absolute error 1.11e-02 greater than 1.00e-02. (Test: -2.415645. Benchmark: -2.4267646.)
#shc
# ERROR: absolute error 1.11e-02 greater than 1.00e-02. (Test: -2.9992466. Benchmark: -2.9881258.)

livecheck.type regex
livecheck.url ${homepage}/download
livecheck.regex Wannier90 \\(v(\[0-9.\]+)\\)

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