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35a641d
Added the Arkane xTB ESS adapter
alongd Apr 5, 2026
181595f
Tests: Arkane xTB
alongd Apr 5, 2026
3cb793b
only run python 3.9 conda build on PRs
JacksonBurns Apr 9, 2026
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6 changes: 3 additions & 3 deletions .github/workflows/conda_build.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -23,19 +23,19 @@ jobs:
# for PRs just run a single build per platform to save time and resources
- is_pr: true
os: ubuntu-latest
python-version: "3.9"
python-version: "3.11"
- is_pr: true
os: ubuntu-latest
python-version: "3.10"
- is_pr: true
os: macos-15-intel
python-version: "3.9"
python-version: "3.11"
- is_pr: true
os: macos-15-intel
python-version: "3.10"
- is_pr: true
os: macos-latest
python-version: "3.9"
python-version: "3.11"
- is_pr: true
os: macos-latest
python-version: "3.10"
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538 changes: 538 additions & 0 deletions arkane/data/xTB/CO2_xtb.out
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302 changes: 302 additions & 0 deletions arkane/data/xTB/NCC_xTB.out
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-----------------------------------------------------------
| ===================== |
| x T B |
| ===================== |
| S. Grimme |
| Mulliken Center for Theoretical Chemistry |
| University of Bonn |
-----------------------------------------------------------

* xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12

xtb is free software: you can redistribute it and/or modify it under
the terms of the GNU Lesser General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.

xtb is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU Lesser General Public License for more details.

Cite this work as:
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht,
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11,
e01493. DOI: 10.1002/wcms.1493

for GFN2-xTB:
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019,
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
for GFN1-xTB:
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017,
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
for GFN0-xTB:
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint.
DOI: 10.26434/chemrxiv.8326202.v1
for GFN-FF:
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673.
DOI: 10.1002/anie.202004239

for ALPB and GBSA implicit solvation:
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput.,
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471

for DFT-D4:
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017,
147, 034112. DOI: 10.1063/1.4993215
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher,
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122.
DOI: 10.1063/1.5090222
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys.
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A

for sTDA-xTB:
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103.
DOI: 10.1063/1.4959605

in the mass-spec context:
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879.
DOI: 10.1039/c7sc00601b
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133.
DOI: 10.1021/acsomega.9b02011

for metadynamics refer to:
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862
DOI: 10.1021/acs.jctc.9b00143

for SPH calculations refer to:
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714
DOI: 10.1021/acs.jctc.0c01306

with help from (in alphabetical order)
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer
A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller,
F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar,
J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk,
J. Stückrath, T. Rose, and J. Unsleber

* started run on 2022/07/25 at 04:54:15.181

-------------------------------------------------
| Calculation Setup |
-------------------------------------------------

program call : xtb input.in
coordinate file : input.in
omp threads : 24

ID Z sym. atoms
1 7 n 1
2 6 c 2, 3
3 1 h 4-10

-------------------------------------------------
| G F N 2 - x T B |
-------------------------------------------------

Reference 10.1021/acs.jctc.8b01176
* Hamiltonian:
H0-scaling (s, p, d) 1.850000 2.230000 2.230000
zeta-weighting 0.500000
* Dispersion:
s8 2.700000
a1 0.520000
a2 5.000000
s9 5.000000
* Repulsion:
kExp 1.500000 1.000000
rExp 1.000000
* Coulomb:
alpha 2.000000
third order shell-resolved
anisotropic true
a3 3.000000
a5 4.000000
cn-shift 1.200000
cn-exp 4.000000
max-rad 5.000000


...................................................
: SETUP :
:.................................................:
: # basis functions 19 :
: # atomic orbitals 19 :
: # shells 13 :
: # electrons 20 :
: max. iterations 250 :
: Hamiltonian GFN2-xTB :
: restarted? false :
: GBSA solvation false :
: PC potential false :
: electronic temp. 300.0000000 K :
: accuracy 1.0000000 :
: -> integral cutoff 0.2500000E+02 :
: -> integral neglect 0.1000000E-07 :
: -> SCF convergence 0.1000000E-05 Eh :
: -> wf. convergence 0.1000000E-03 e :
: Broyden damping 0.4000000 :
...................................................

iter E dE RMSdq gap omega full diag
1 -10.8729960 -0.108730E+02 0.292E+00 11.01 0.0 T
2 -10.8929483 -0.199524E-01 0.155E+00 11.27 1.0 T
3 -10.8936747 -0.726402E-03 0.682E-01 11.31 1.0 T
4 -10.8937471 -0.723836E-04 0.975E-02 11.23 1.0 T
5 -10.8937514 -0.431045E-05 0.454E-02 11.23 1.0 T
6 -10.8937519 -0.433308E-06 0.996E-03 11.23 3.2 T
7 -10.8937520 -0.145291E-06 0.204E-03 11.23 15.5 T
8 -10.8937520 -0.295992E-08 0.302E-04 11.23 104.8 T
9 -10.8937520 -0.577529E-10 0.101E-04 11.23 312.6 T

*** convergence criteria satisfied after 9 iterations ***

# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6265775 -17.0500
... ... ... ...
4 2.0000 -0.5194537 -14.1351
5 2.0000 -0.5163789 -14.0514
6 2.0000 -0.4884890 -13.2925
7 2.0000 -0.4537369 -12.3468
8 2.0000 -0.4523900 -12.3102
9 2.0000 -0.4388175 -11.9408
10 2.0000 -0.3630745 -9.8798 (HOMO)
11 0.0494719 1.3462 (LUMO)
12 0.1260207 3.4292
13 0.1321555 3.5961
14 0.1464083 3.9840
15 0.1742217 4.7408
... ... ...
19 0.2783726 7.5749
-------------------------------------------------------------
HL-Gap 0.4125464 Eh 11.2260 eV
Fermi-level -0.1568013 Eh -4.2668 eV

SCC (total) 0 d, 0 h, 0 min, 0.434 sec
SCC setup ... 0 min, 0.003 sec ( 0.758%)
Dispersion ... 0 min, 0.015 sec ( 3.539%)
classical contributions ... 0 min, 0.011 sec ( 2.561%)
integral evaluation ... 0 min, 0.027 sec ( 6.269%)
iterations ... 0 min, 0.286 sec ( 65.962%)
molecular gradient ... 0 min, 0.086 sec ( 19.712%)
printout ... 0 min, 0.005 sec ( 1.187%)

:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -10.752192838993 Eh ::
:: gradient norm 0.017368634110 Eh/a0 ::
:: HOMO-LUMO gap 11.225958754700 eV ::
::.................................................::
:: SCC energy -10.893752005864 Eh ::
:: -> isotropic ES 0.012212916399 Eh ::
:: -> anisotropic ES 0.004311068440 Eh ::
:: -> anisotropic XC 0.010072177729 Eh ::
:: -> dispersion -0.003443587089 Eh ::
:: repulsion energy 0.141558330550 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::

-------------------------------------------------
| Property Printout |
-------------------------------------------------

* Orbital Energies and Occupations

# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6265775 -17.0500
2 2.0000 -0.5920275 -16.1099
3 2.0000 -0.5610626 -15.2673
4 2.0000 -0.5194537 -14.1351
5 2.0000 -0.5163789 -14.0514
6 2.0000 -0.4884890 -13.2925
7 2.0000 -0.4537369 -12.3468
8 2.0000 -0.4523900 -12.3102
9 2.0000 -0.4388175 -11.9408
10 2.0000 -0.3630745 -9.8798 (HOMO)
11 0.0494719 1.3462 (LUMO)
12 0.1260207 3.4292
13 0.1321555 3.5961
14 0.1464083 3.9840
15 0.1742217 4.7408
16 0.1783232 4.8524
17 0.2369989 6.4491
18 0.2534620 6.8971
19 0.2783726 7.5749
-------------------------------------------------------------
HL-Gap 0.4125464 Eh 11.2260 eV
Fermi-level -0.1568013 Eh -4.2668 eV

# Z covCN q C6AA α(0)
1 7 n 2.629 -0.343 28.846 7.977
2 6 c 3.730 0.030 20.157 6.409
3 6 c 3.750 -0.106 22.587 6.778
4 1 h 0.860 0.136 1.503 1.920
5 1 h 0.860 0.131 1.535 1.941
6 1 h 0.924 0.003 3.014 2.715
7 1 h 0.924 0.032 2.557 2.501
8 1 h 0.924 0.036 2.508 2.477
9 1 h 0.924 0.034 2.529 2.487
10 1 h 0.924 0.048 2.349 2.397

Mol. C6AA /au·bohr⁶ : 628.954400
Mol. C8AA /au·bohr⁸ : 12386.610898
Mol. α(0) /au : 37.600519


Wiberg/Mayer (AO) data.
largest (>0.10) Wiberg bond orders for each atom

---------------------------------------------------------------------------
# Z sym total # sym WBO # sym WBO # sym WBO
---------------------------------------------------------------------------
1 7 n 2.993 -- 2 c 1.020 5 h 0.970 4 h 0.968
2 6 c 3.988 -- 1 n 1.020 3 c 1.019 7 h 0.976
6 h 0.973
3 6 c 3.996 -- 2 c 1.019 8 h 0.987 10 h 0.987
9 h 0.986
4 1 h 0.982 -- 1 n 0.968
5 1 h 0.983 -- 1 n 0.970
6 1 h 1.000 -- 2 c 0.973
7 1 h 0.999 -- 2 c 0.976
8 1 h 0.999 -- 3 c 0.987
9 1 h 0.999 -- 3 c 0.986
10 1 h 0.998 -- 3 c 0.987
---------------------------------------------------------------------------

Topologies differ in total number of bonds
Writing topology from bond orders to xtbtopo.mol

molecular dipole:
x y z tot (Debye)
q only: 0.003 -0.023 0.184
full: 0.166 -0.066 0.538 1.440
molecular quadrupole (traceless):
xx xy yy xz yz zz
q only: 1.022 -0.244 0.347 0.365 -0.168 -1.368
q+dip: 1.494 -0.410 0.893 1.651 -0.993 -2.387
full: 1.871 -0.443 0.872 1.346 -0.769 -2.743


-------------------------------------------------
| TOTAL ENERGY -10.752192838993 Eh |
| GRADIENT NORM 0.017368634110 Eh/α |
| HOMO-LUMO GAP 11.225958754700 eV |
-------------------------------------------------

------------------------------------------------------------------------
* finished run on 2022/07/25 at 04:54:15.712
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.532 sec
* cpu-time: 0 d, 0 h, 0 min, 12.160 sec
* ratio c/w: 22.878 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.434 sec
* cpu-time: 0 d, 0 h, 0 min, 9.928 sec
* ratio c/w: 22.856 speedup

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