Update to xtb 6.4.1

- remove Travis-CI integration, enable Ubuntu on GHA - update dipole test in QCSchema runner
grimme-lab · Jan 31, 2022 · 9c7f0fb · 9c7f0fb
1 parent fe72b39
commit 9c7f0fb
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Showing 4 changed files with 7 additions and 54 deletions.
diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml
@@ -4,7 +4,11 @@ on: [push, pull_request]
 
 jobs:
   osx-build:
-    runs-on: macos-10.15
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [macos-latest, ubuntu-latest]
 
     steps:
     - uses: actions/checkout@v2

diff --git a/.travis.yml b/.travis.yml
diff --git a/subprojects/xtb b/subprojects/xtb
diff --git a/xtb/qcschema/test_qcschema.py b/xtb/qcschema/test_qcschema.py
@@ -63,7 +63,7 @@ def test_gfn2xtb_energy():
         }
     )
     dipole_moment = np.array(
-        [0.3345064021648074, -1.0700925215553294, -1.2299195418603437]
+        [0.3345115197707647, -1.0701017905608206, -1.2299212343599290]
     )
 
     atomic_result = run_qcschema(atomic_input)
+15 −3		.github/workflows/fortran-build.yml
+1 −1		CMakeLists.txt
+8 −2		README.md
+1 −0		TESTSUITE/CMakeLists.txt
+90 −1		TESTSUITE/gfn1.f90
+89 −0		TESTSUITE/gfn2.f90
+9 −7		TESTSUITE/gfnff.f90
+2 −2		TESTSUITE/hessian.f90
+89 −87		TESTSUITE/meson.build
+2 −0		TESTSUITE/tests_peeq.f90
+15 −0		assets/references.bib
+1 −1		man/xcontrol.7.adoc
+1 −1		meson.build
+3 −3		src/extern/turbomole.f90
+2 −1		src/freq/CMakeLists.txt
+2 −1		src/freq/meson.build
+14 −6		src/freq/numdiff.F90
+1 −1		src/freq/project.f90
+100 −0		src/freq/turbomole.f90
+1 −0		src/gfnff/CMakeLists.txt
+22 −3		src/gfnff/calculator.f90
+62 −36		src/gfnff/gfnff_eg.f90
+2 −7		src/gfnff/gfnff_ini.f90
+37 −41		src/gfnff/gfnff_ini2.f90
+5 −12		src/gfnff/gfnff_param.f90
+0 −4		src/gfnff/gfnff_setup.f90
+1 −0		src/gfnff/meson.build
+70 −0		src/gfnff/neighbourlist.f90
+0 −11		src/gfnff/topology.f90
+2 −0		src/header.f90
+17 −18		src/hessian.F90
+382 −519		src/intgrad.f90
+1 −1		src/main/setup.f90
+17 −11		src/peeq_module.f90
+31 −8		src/prog/main.F90
+35 −4		src/relaxation_engine.f90
+6 −7		src/restart.f90
+15 −6		src/scf_module.F90
+8 −3		src/set_module.f90
+13 −13		src/slater.f90
+3 −0		src/solv/CMakeLists.txt
+826 −0		src/solv/cosmo.f90
+25 −0		src/solv/ddcosmo/CMakeLists.txt
+60 −0		src/solv/ddcosmo/LICENSE
+1,484 −0		src/solv/ddcosmo/core.f90
+21 −0		src/solv/ddcosmo/meson.build
+554 −0		src/solv/ddcosmo/solver.f90
+5 −19		src/solv/gbsa.f90
+3 −0		src/solv/input.F90
+3 −0		src/solv/meson.build
+61 −39		src/solv/model.f90
+26 −32		src/solv/sasa.f90
+2 −2		src/type/restart.f90
+8 −4		src/xhelp.f90
+2 −2		src/xtb/calculator.f90
+19 −11		src/xtb/hamiltonian.f90