[pull] main from dftbplus:main

CHANGELOG.rst

@@ -118,6 +118,9 @@ Fixed
 
 - Enable CI test cases and fix a parser bug
 
+- Fix backward compatibility bug from release 22.2 which led to
+  dftb_pin.hsd files containing obsolete keywords
+
 24.1 (2024-02-12)
 =================
 

src/dftbp/io/hsdutils2.F90

@@ -210,18 +210,18 @@ subroutine setNodeName(node, name, updateHsdName)
     character(len=*), intent(in) :: name
 
     !> Whether the original HSD-name should be also updated (default: .false.)
-    !>
-    !> If set to .true., the attribute storing the original capitalized HSD-name will also be
-    !> updated if present. Otherwise, it is kept at its original value.
-    !>
+    !!
+    !! If present and set to .false., the attribute storing the original HSD-name will not be
+    !! updated. Default behaviour (i.e. if absent) is .true.
+    !!
     logical, optional, intent(in) :: updateHsdName
 
     type(string) :: buffer
     logical :: updateHsdName_
 
     @:ASSERT(associated(node))
 
-    updateHsdName_ = .false.
+    updateHsdName_ = .true.
     if (present(updateHsdName)) updateHsdName_ = updateHsdName
 
     call setTagName(node, tolower(name))

test/app/dftb+/legacy/parser/v4/C18H12.gen

@@ -0,0 +1,32 @@
+30  C
+C  H
+ 1 1   -0.4960894119E+01   -0.6361793804E+01   -0.1468686907E+00
+ 2 1   -0.4647039074E+01   -0.4993568105E+01    0.1372421501E+00
+ 3 1   -0.5722028171E+01   -0.4120968534E+01    0.4226826256E+00
+ 4 1   -0.5501118315E+01   -0.2767269230E+01    0.7031992906E+00
+ 5 1   -0.4155430196E+01   -0.2249784697E+01    0.7018997732E+00
+ 6 1   -0.3084921974E+01   -0.3106897648E+01    0.4201412979E+00
+ 7 1   -0.3298780018E+01   -0.4475087084E+01    0.1358980437E+00
+ 8 1   -0.2223792399E+01   -0.5347684758E+01   -0.1495623364E+00
+ 9 1   -0.2444692377E+01   -0.6701428083E+01   -0.4298739144E+00
+10 1   -0.3790368322E+01   -0.7218938062E+01   -0.4284818920E+00
+11 1   -0.3994987538E+01   -0.8606307934E+01   -0.7177101233E+00
+12 1   -0.2931247196E+01   -0.9429666486E+01   -0.9915161986E+00
+13 1   -0.1602125651E+01   -0.8918534654E+01   -0.9928062919E+00
+14 1   -0.1363688757E+01   -0.7594408244E+01   -0.7203324585E+00
+15 1   -0.6582077142E+01   -0.1874307988E+01    0.9938718547E+00
+16 1   -0.6343611391E+01   -0.5501970380E+00    0.1266409737E+01
+17 1   -0.5014494889E+01   -0.3906714851E-01    0.1265013843E+01
+18 1   -0.3950763485E+01   -0.8624491386E+00    0.9912470797E+00
+19 2   -0.5887346655E+01   -0.6757009196E+01   -0.1458600108E+00
+20 2   -0.6748801177E+01   -0.4515351683E+01    0.4237024452E+00
+21 2   -0.2058449519E+01   -0.2711734346E+01    0.4192030727E+00
+22 2   -0.1197037050E+01   -0.4953257476E+01   -0.1507123994E+00
+23 2   -0.5020330183E+01   -0.9002593484E+01   -0.7170706128E+00
+24 2   -0.3096933322E+01   -0.1049276507E+02   -0.1212528844E+01
+25 2   -0.7671938410E+00   -0.9596870251E+01   -0.1214711168E+01
+26 2   -0.3370339568E+00   -0.7201533426E+01   -0.7217040485E+00
+27 2   -0.7608717141E+01   -0.2267196965E+01    0.9954153720E+00
+28 2   -0.7178510634E+01    0.1281258261E+00    0.1488464300E+01
+29 2   -0.4848783686E+01    0.1024035770E+01    0.1485963909E+01
+30 2   -0.2925411817E+01   -0.4661810654E+00    0.9906441954E+00

test/app/dftb+/legacy/parser/v4/_autotest.tag

@@ -0,0 +1,109 @@
+orbital_charges     :real:2:4,30
+  0.119284395899165E+001  0.947980246057765E+000  0.103273808603203E+001
+  0.958721849543066E+000  0.114680335586219E+001  0.919226372622287E+000
+  0.967806825769234E+000  0.918686970854662E+000  0.118478187320680E+001
+  0.944642142695631E+000  0.102129549194831E+001  0.954515609570172E+000
+  0.114379500612117E+001  0.920518718858732E+000  0.972359122247518E+000
+  0.921015927006392E+000  0.114358724549461E+001  0.917950964350984E+000
+  0.971650574683202E+000  0.923102025097868E+000  0.118339725440411E+001
+  0.942979020827329E+000  0.102545402187042E+001  0.953747882310453E+000
+  0.114188641189360E+001  0.919902924945084E+000  0.975563724376088E+000
+  0.919066174279005E+000  0.118406424705280E+001  0.945220080073105E+000
+  0.101732250611631E+001  0.952401150749657E+000  0.114195723724198E+001
+  0.919188661598911E+000  0.972455537665904E+000  0.919024372540141E+000
+  0.116251609800047E+001  0.920194515024398E+000  0.971333186889569E+000
+  0.913388251093793E+000  0.117736975603738E+001  0.941415356457914E+000
+  0.100169349343285E+001  0.951414777093991E+000  0.117185334158280E+001
+  0.953974665871199E+000  0.998710416717525E+000  0.932402312443412E+000
+  0.117179192890673E+001  0.945583519186769E+000  0.997477019374345E+000
+  0.940864967832269E+000  0.117741219539542E+001  0.942467918633928E+000
+  0.100612116021793E+001  0.949154072172060E+000  0.117767544753985E+001
+  0.942635105327461E+000  0.100364538888261E+001  0.949885913196349E+000
+  0.117185211380776E+001  0.945867313615500E+000  0.998153330942004E+000
+  0.940719106235939E+000  0.117185645417071E+001  0.954052137459419E+000
+  0.997541103568038E+000  0.932513801072004E+000  0.117762986860449E+001
+  0.940495160520579E+000  0.100453814361402E+001  0.951887865244294E+000
+  0.916359565896960E+000  0.000000000000000E+000  0.000000000000000E+000
+  0.000000000000000E+000  0.942454199826147E+000  0.000000000000000E+000
+  0.000000000000000E+000  0.000000000000000E+000  0.941946524184169E+000
+  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
+  0.942485022941941E+000  0.000000000000000E+000  0.000000000000000E+000
+  0.000000000000000E+000  0.944040718277660E+000  0.000000000000000E+000
+  0.000000000000000E+000  0.000000000000000E+000  0.944319088819037E+000
+  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
+  0.944190158630189E+000  0.000000000000000E+000  0.000000000000000E+000
+  0.000000000000000E+000  0.943436252824506E+000  0.000000000000000E+000
+  0.000000000000000E+000  0.000000000000000E+000  0.943451805010933E+000
+  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
+  0.944063956477534E+000  0.000000000000000E+000  0.000000000000000E+000
+  0.000000000000000E+000  0.944057600857015E+000  0.000000000000000E+000
+  0.000000000000000E+000  0.000000000000000E+000  0.943454325128948E+000
+  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
+forces              :real:2:3,30
+  0.774462927950518E-001  0.140583745709508E-001  0.198541900899663E-002
+ -0.685793681188461E-001 -0.526199752898386E-002  0.264783307341179E-002
+  0.526469911086089E-001  0.487952832143691E-001  0.637429415806625E-002
+ -0.158570211485391E-001 -0.503006436654617E-001 -0.964071764779688E-002
+  0.451421984478356E-001 -0.272985786355670E-001 -0.993394481229354E-002
+ -0.671028207401693E-001 -0.365056038629281E-002  0.505353297537416E-002
+  0.354036837292032E-001  0.432462601048474E-002 -0.203784812205133E-002
+ -0.530772914162591E-001 -0.348958501198684E-001 -0.319403200184813E-002
+  0.519968459654354E-002  0.470242209472672E-001  0.998850580857725E-002
+ -0.279508269608566E-001 -0.151276252947029E-001 -0.289837266740378E-002
+  0.954008131309508E-001 -0.416049956631750E-001 -0.173859900742723E-001
+ -0.547236886981776E-001  0.798300515769129E-001  0.224711651240239E-001
+ -0.128056481918595E-001  0.974867183387526E-001  0.226715124484280E-001
+ -0.404035488327371E-001 -0.978615593447773E-001 -0.181002749507994E-001
+  0.387204924989371E-001  0.100062979579069E+000  0.188359447023555E-001
+  0.102493918643575E-001 -0.999202608661727E-001 -0.230156588935159E-001
+  0.592414839532330E-001 -0.810876481166097E-001 -0.230310268303136E-001
+ -0.955873467470311E-001  0.481344445548394E-001  0.188641300044405E-001
+  0.144251732312263E+000  0.666905114747517E-001  0.424208098605892E-003
+  0.128386244559385E+000  0.492882632606328E-001 -0.177767144638954E-003
+ -0.128050487872755E+000 -0.495509187135924E-001  0.549058486509388E-004
+ -0.127978691735118E+000 -0.491075405485886E-001  0.145673708143674E-003
+  0.128164931248143E+000  0.496969662668866E-001 -0.804827846136677E-004
+  0.209922034543243E-001  0.133142471735587E+000  0.276600079387249E-001
+ -0.104730594325206E+000  0.848673224219272E-001  0.277716202952569E-001
+ -0.128591294862416E+000 -0.486635883340222E-001  0.284479373223725E-003
+  0.128431861956924E+000  0.487985032863030E-001 -0.271735380481122E-003
+  0.104740631399124E+000 -0.848456173320762E-001 -0.278021148379301E-001
+ -0.209498891034972E-001 -0.133197252380466E+000 -0.276618755844922E-001
+ -0.128030118301418E+000 -0.498261003083764E-001 -0.139083382912691E-005
+mermin_energy       :real:0:
+ -0.439098922757801E+002
+end_coords          :real:2:3,30
+ -0.937473054326264E+001 -0.120220470853992E+002 -0.277541581724350E+000
+ -0.878163050807953E+001 -0.943647542375730E+001  0.259350057772419E+000
+ -0.108130653421194E+002 -0.778750133681579E+001  0.798754342517095E+000
+ -0.103956062461030E+002 -0.522938058132579E+001  0.132885397459708E+001
+ -0.785262443510681E+001 -0.425147661062806E+001  0.132639824279369E+001
+ -0.582965722700599E+001 -0.587118522928033E+001  0.793951929516909E+000
+ -0.623379033061945E+001 -0.845668836378867E+001  0.256810064976924E+000
+ -0.420235828959457E+001 -0.101056588659200E+002 -0.282631834007663E+000
+ -0.461979871889768E+001 -0.126638628090377E+002 -0.812343907853831E+000
+ -0.716275752436968E+001 -0.136418148657030E+002 -0.809713366947867E+000
+ -0.754943177460753E+001 -0.162635637685928E+002 -0.135627547226619E+001
+ -0.553925400523030E+001 -0.178194858222259E+002 -0.187369392859140E+001
+ -0.302757847966363E+001 -0.168535867157055E+002 -0.187613185142810E+001
+ -0.257699808443579E+001 -0.143513506265648E+002 -0.136123096724440E+001
+ -0.124383222340687E+002 -0.354192851552467E+001  0.187814547314373E+001
+ -0.119876873070180E+002 -0.103972164154775E+001  0.239316739219830E+001
+ -0.947602131133948E+001 -0.738262058390193E-001  0.239052953502920E+001
+ -0.746586043233314E+001 -0.162979255103993E+001  0.187318536761205E+001
+ -0.111254719777267E+002 -0.127688958827480E+002 -0.275635453103162E+000
+ -0.127533849759289E+002 -0.853277742293868E+001  0.800681522118877E+000
+ -0.388990555223208E+001 -0.512443486775827E+001  0.792178940973330E+000
+ -0.226207202267685E+001 -0.936029938052004E+001 -0.284805137947267E+000
+ -0.948704841806228E+001 -0.170124348713261E+002 -0.135506697265437E+001
+ -0.585235538347946E+001 -0.198284508448321E+002 -0.229134726840836E+001
+ -0.144978613961539E+001 -0.181354551223346E+002 -0.229547126278666E+001
+ -0.636901827198546E+000 -0.136089248727320E+002 -0.136382289651307E+001
+ -0.143783905210936E+002 -0.428438102598776E+001  0.188106229789936E+001
+ -0.135654181043600E+002  0.242122703389314E+000  0.281278967078193E+001
+ -0.916287254443171E+001  0.193514700780343E+001  0.280806461692763E+001
+ -0.552822673788079E+001 -0.880954474669791E+000  0.187204608148224E+001
+dipole_moments      :real:2:3,1
+ -0.103531110953098E-002  0.677551187038913E-002  0.376853622264924E-002
+scaled_dipole       :real:2:3,1
+ -0.103531110953098E-002  0.677551187038913E-002  0.376853622264924E-002

test/app/dftb+/legacy/parser/v4/dftb_old.hsd

@@ -0,0 +1,47 @@
+Geometry = GenFormat {
+  <<< "C18H12.gen"
+}
+
+Driver = {}
+
+Hamiltonian = DFTB {
+
+  SCC = Yes
+  SCCTolerance = 1.0E-008  # Extremely small
+  MaxSCCIterations = 1000
+
+  Eigensolver = Standard {}
+  Mixer = Broyden {}
+
+  MaxAngularMomentum = {
+    H = "s"
+    C = "p"
+  }
+
+  SlaterKosterFiles = Type2FileNames {
+    Prefix = "slakos/origin/hybrid/cam/HC/"
+    Separator = "-"
+    Suffix = ".skf"
+  }
+
+  RangeSeparated = CAM {
+    Screening = MatrixBased {}
+  }
+
+}
+
+Options {
+  CalculateForces = Yes
+  WriteAutotestTag = Yes
+  MullikenAnalysis = Yes
+}
+
+ParserOptions {
+  ParserVersion = 4
+}
+
+Parallel {
+  # Allow OMP threads explicitely to test for hybrid parallelisation with
+  # MPI-binary. (Check the manual before using this in production runs!)
+  UseOmpThreads = Yes
+}

test/app/dftb+/legacy/parser/v4/testrun.sh

@@ -0,0 +1,18 @@
+#!/usr/bin/env bash
+#------------------------------------------------------------------------------#
+#  DFTB+: general package for performing fast atomistic simulations            #
+#  Copyright (C) 2006 - 2025  DFTB+ developers group                           #
+#                                                                              #
+#  See the LICENSE file for terms of usage and distribution.                   #
+#------------------------------------------------------------------------------#
+
+
+DFTBPLUS_CMD=$*
+
+rm -f dftb_in.hsd
+cp dftb_old.hsd dftb_in.hsd
+$DFTBPLUS_CMD
+
+rm -f dftb_in.hsd
+mv dftb_pin.hsd dftb_in.hsd
+$DFTBPLUS_CMD

test/app/dftb+/tests

@@ -105,6 +105,7 @@ input/unsorted_contcar                 #? MPI_PROCS <= 1
 hybrid/cluster/C18H12-force-hyb                    #? MPI_PROCS <= 4
 hybrid/cluster/C18H12-force-lc                     #? not WITH_MPI
 hybrid/cluster/C18H12-force-cam                    #? MPI_PROCS <= 4
+legacy/parser/v4                                   #? MPI_PROCS <= 4
 hybrid/cluster/C18H12-nbscreening                  #? not WITH_MPI
 hybrid/cluster/C18H12-matrix                       #? MPI_PROCS <= 4
 hybrid/cluster/CH3                                 #? not WITH_MPI

utils/srcmanip/change_header_year

@@ -29,6 +29,7 @@ IGNORED_FILES = [
     "*.mgf",
     "*.egg",
     "*.skf",
+    "*.bin",
 ]