Home
last modified time | relevance | path

Searched refs:h2o (Results 1 – 25 of 1769) sorted by relevance

12345678910>>...71

/dports/science/cp2k-data/cp2k-7.1.0/tests/DFTB/regtest-scc/
H A DTEST_FILES_RESET4 h2o-1.inp
5 h2o-4.inp
6 h2o-5.inp
15 h2o-1.inp
16 h2o-2.inp
17 h2o-3.inp
18 h2o-4.inp
19 h2o.inp
21 h2o-2.inp
22 h2o-3.inp
[all …]
H A DTEST_FILES16 h2o-1.inp 1 1e-09 -130.55701170331295
17 h2o-2.inp 1 3e-09 -130.54671457542995
18 h2o-3.inp 1 1e-08 -130.53135429262704
19 h2o-4.inp 1 1e-09 -130.55701202522684
20 h2o.inp 1 4e-09 -130.41378146312945
28 h2o-5.inp 1 1e-09 -130.55701170331295
49 h2o-6.inp 1 4e-09 -131.25337238175840
50 h2o-7.inp 1 1e-08 -131.26536755467674
52 h2o-atprop1.inp 1 4e-09 -130.77763673429416
53 h2o-atprop2.inp 1 8e-09 -131.68099550861825
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-nmr-5/
H A DTEST_FILES_RESET3 h2o-gapw-1.inp
5 h2o-gapw-2.inp
7 h2o-gapw-3.inp
15 h2o-gapw-1.inp
17 h2o-gapw-2.inp
19 h2o-gapw-3.inp
27 h2o-gapw-1.inp
29 h2o-gapw-2.inp
31 h2o-gapw-3.inp
39 h2o-gapw-1.inp
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/tools/i-pi/examples/lammps/
H A DMakefile18 .PHONY: all clean graphene h2o-piglet_2 h2o-piglet_4 h2o-piglet_8 h2o-rpc h2o-pimd
19 all: graphene h2o-piglet_2 h2o-piglet_4 h2o-piglet_8 h2o-rpc h2o-pimd
37 h2o-piglet_2:
38 cd h2o-piglet.2; $(IPI) input.xml & sleep 5; \
42 h2o-piglet_4:
47 h2o-piglet_8:
52 h2o-pimd:
53 cd h2o-pimd; $(IPI) input.xml & sleep 5; \
57 h2o-rpc:
65 cd h2o-pimd; \
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-nmr-3/
H A DTEST_FILES_RESET3 h2o-nmr-nics-1.inp
7 h2o-nmr-nics-1.inp
11 h2o-nmr-nics-1.inp
17 h2o-nmr-nics-1.inp
21 h2o-nmr-nics-1.inp
27 h2o-nmr-nics-1.inp
31 h2o-nmr-nics-1.inp
35 h2o-nmr-nics-1.inp
38 h2o-nmr-nics-1.inp
40 h2o-nmr-nics-1.inp
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/DFTB/regtest-nonscc/
H A DTEST_FILES_RESET4 h2o-32_3.inp
13 h2o-32_1.inp
14 h2o-32_2.inp
15 h2o-32_3.inp
16 h2o-32_4.inp
23 h2o-32_1.inp
24 h2o-32_2.inp
25 h2o-32_3.inp
26 h2o-32_4.inp
39 h2o-32_1.inp
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/test/
H A Dtest_dhf.py23 h2o = gto.Mole() variable
24 h2o.verbose = 5
25 h2o.output = '/dev/null'
26 h2o.atom = [
30 h2o.basis = {"H": '6-31g',
32 h2o.build()
35 global h2o
36 h2o.stdout.close()
37 del h2o
43 mf = scf.DHF(h2o).run(conv_tol=1e-12)
[all …]
H A Dtest_h2o.py22 h2o = gto.Mole() variable
23 h2o.verbose = 5
24 h2o.output = '/dev/null'
25 h2o.atom = [
29 h2o.basis = '6-31g'
30 h2o.build()
58 h2o.stdout.close()
61 del h2o, h2o_n, h2o_p
69 rhf = scf.RHF(h2o)
112 mf = dft.RKS(h2o)
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-nmr-4/
H A DTEST_FILES_RESET3 h2o-gapw-1.inp
9 h2o-gapw-1.inp
13 h2o-gapw-1.inp
21 h2o-gapw-1.inp
27 h2o-gapw-1.inp
33 h2o-gapw-1.inp
41 h2o-gapw-1.inp
49 h2o-gapw-1.inp
56 h2o-gapw-1.inp
63 h2o-gapw-1.inp
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lo/test/
H A Dtest_localizer.py42 h2o = gto.Mole()
43 h2o.atom = '''
47 h2o.basis = 'unc-sto3g'
48 h2o.verbose = 5
49 h2o.output = '/dev/null'
50 h2o.build()
51 mf_h2o = scf.RHF(h2o).run()
67 loc = edmiston.EdmistonRuedenberg(h2o)
69 dip = boys.dipole_integral(h2o, mo)
100 pop = pipek.atomic_pops(h2o, mo)
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/dft/test/
H A Dtest_h2o.py22 h2o = gto.Mole() variable
23 h2o.verbose = 5
24 h2o.output = '/dev/null'
25 h2o.atom = [
31 h2o.build()
70 h2o.stdout.close()
79 method = dft.RKS(h2o)
86 method = dft.RKS(h2o)
160 mol1 = h2o.copy()
395 mol1 = h2o.copy()
[all …]
H A Dtest_grids.py24 h2o = gto.Mole() variable
25 h2o.verbose = 5
26 h2o.output = '/dev/null'
27 h2o.atom.extend([
32 h2o.basis = {"H": '6-31g',
34 h2o.build()
37 global h2o
38 h2o.stdout.close()
39 del h2o
44 grid = gen_grid.Grids(h2o)
[all …]
/dports/www/h2o-devel/h2o-dcc7134/
H A DCONTRIBUTING.md4 [issue tracker](https://github.com/h2o/h2o/issues) in order to discuss it first.
12 You may also want to read the [developer documentation](https://github.com/h2o/h2o/wiki#development…
14 * [Coding Style](https://github.com/h2o/h2o/wiki/Coding-Style)
15 * [Running Tests, Fuzzers](https://github.com/h2o/h2o/wiki/Running-Tests%2C-Fuzzers)
16 * [Importing Third-party Code](https://github.com/h2o/h2o/wiki/Importing-Third-party-Code)
17 * [Editing Documentation](https://github.com/h2o/h2o/wiki/Editing-Documentation)
21 Please report vulnerabilities to h2o-vuln@googlegroups.com.
H A DSECURITY.md3 …h2o project team welcomes security reports and is committed to providing prompt attention to secur…
7 …ocess. The h2o team announces security issues via [Github Release notes](https://github.com/h2o/h2…
/dports/science/py-ase/ase-3.22.0/ase/test/db/
H A Dtest_mysql.py46 def h2o(): function
68 def test_write_read_with_calculator(db, h2o): argument
70 h2o.calc = calc
72 uid = db.write(h2o)
83 def test_update(db, h2o): argument
84 h2o = molecule('H2O')
86 uid = db.write(h2o, type='molecule')
94 def test_delete(db, h2o): argument
95 h2o = molecule('H2O')
96 uid = db.write(h2o, type='molecule')
[all …]
/dports/www/h2o-devel/h2o-dcc7134/t/
H A D40http3-forward-initial.t20 - key-file: examples/h2o/server.key
21 - certificate-file: examples/h2o/server.crt
25 Save the configuration to h2o-quic-1.conf.
27 1. Launch h2o with the above settings (`h2o -c h2o-quic-1.conf`), and run `h2o-httpclient -3 localh…
37 and save it as h2o-quic-2.conf.
39 4. Launch h2o with h2o-quic-2.conf, and capture the packet trace as in step 1.
67 key-file: examples/h2o/server.key
88 # launch tracer for h2o server
105 :h2o::h3_packet_forward {
123 # throw packets to h2o
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/DFTB/regtest-scc/
H A DTEST_FILES16 h2o-1.inp 1 1e-09 -130.55701170331295
17 h2o-2.inp 1 3e-09 -130.54671457542995
18 h2o-3.inp 1 1e-08 -130.53135429262704
19 h2o-4.inp 1 1e-09 -130.55701202522684
20 h2o.inp 1 4e-09 -130.41378146312945
28 h2o-5.inp 1 1e-09 -130.55701170331295
49 h2o-6.inp 1 4e-09 -131.25337238175840
50 h2o-7.inp 1 1e-08 -131.26536755467674
52 h2o-atprop1.inp 1 4e-09 -130.77763673429416
53 h2o-atprop2.inp 1 8e-09 -131.68099550861825
[all …]
/dports/science/siesta/siesta-4.1.5/Util/SiestaSubroutine/FmixMD/
H A Ddriver.out2 siesta_forces: label = h2o.fast
21 siesta_forces: label = h2o.conv
40 siesta_forces: label = h2o.fast
59 siesta_forces: label = h2o.fast
78 siesta_forces: label = h2o.fast
97 siesta_forces: label = h2o.fast
116 siesta_forces: label = h2o.fast
135 siesta_forces: label = h2o.fast
154 siesta_forces: label = h2o.fast
173 siesta_forces: label = h2o.fast
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/benchmarks/Fayalite-FIST/
H A DREADME.md17 … | 2 OMP threads per MPI task | [hector-h2o-64](https://www.cp2k.org/performance:hector…
18 … | 1 OMP thread per MPI task | [archer-h2o-64](https://www.cp2k.org/performance:archer…
19 … | 1 OMP thread per MPI task | [magnus-h2o-64](https://www.cp2k.org/performance:magnus…
20 …| 1 OMP thread per MPI task, no GPU | [piz-daint-h2o-64](https://www.cp2k.org/performance:piz-dain…
21 … | 9 OMP threads per MPI task | [cirrus-h2o-64](https://www.cp2k.org/performance:cirrus…
22 … | 10 OMP thread per MPI task | [noctua-h2o-64](https://www.cp2k.org/performance:noctua…
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/benchmarks/Fayalite-FIST/
H A DREADME.md17 … | 2 OMP threads per MPI task | [hector-h2o-64](https://www.cp2k.org/performance:hector…
18 … | 1 OMP thread per MPI task | [archer-h2o-64](https://www.cp2k.org/performance:archer…
19 … | 1 OMP thread per MPI task | [magnus-h2o-64](https://www.cp2k.org/performance:magnus…
20 …| 1 OMP thread per MPI task, no GPU | [piz-daint-h2o-64](https://www.cp2k.org/performance:piz-dain…
21 … | 9 OMP threads per MPI task | [cirrus-h2o-64](https://www.cp2k.org/performance:cirrus…
22 … | 10 OMP thread per MPI task | [noctua-h2o-64](https://www.cp2k.org/performance:noctua…
/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/examples/example05/
H A Drun_example83 cat > h2o.wannier.in << EOF
129 $CP_COMMAND < h2o.wannier.in > h2o.wannier.out
131 $ECHO " Wannier functions spreads...\c">> h2o.wannier.out
132 $ECHO "">> h2o.wannier.out
133 tail -4 $TMP_DIR/h2o_mol.spr >> h2o.wannier.out
134 $ECHO " Wannier functions centers...\c">> h2o.wannier.out
135 $ECHO "">> h2o.wannier.out
136 tail -4 $TMP_DIR/h2o_mol.wfc >> h2o.wannier.out
140 cat > h2o.efield.in << EOF
186 $CP_COMMAND < h2o.efield.in > h2o.efield.out
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-gpw-4/
H A DTEST_FILES_RESET494 h2o-otdiag.inp
495 h2o-diag.inp
500 h2o-otdiag.inp
603 h2o-otdiag.inp
613 h2o-otdiag.inp
623 h2o-otdiag.inp
635 h2o-otdiag.inp
645 h2o-otdiag.inp
764 h2o-diag.inp
781 h2o-diag.inp
[all …]
/dports/science/siesta/siesta-4.1.5/Util/SiestaSubroutine/SimpleTest/
H A Dtest.sh46 mv h2o.out siesta_pipes_serial.out
50 mv h2o.out siesta_pipes_parallel.out
54 mv h2o.out siesta_mpi_serial.out
58 mv h2o.out siesta_mpi_parallel.out
60 cat socket.fdf >> h2o.fdf
64 mv h2o.out siesta_sockets_serial.out
68 mv h2o.out siesta_sockets_parallel.out
/dports/science/py-qcengine/qcengine-0.21.0/qcengine/programs/tests/
H A Dtest_turbomole.py11 def h2o(): function
47 def test_turbomole_energy(method, keywords, ref_energy, h2o): argument
48 …resi = {"molecule": h2o, "driver": "energy", "model": {"method": method, "basis": "def2-SVP"}, "ke…
67 def test_turbomole_gradient(method, keywords, ref_norm, h2o): argument
69 "molecule": h2o,
87 def test_turbomole_ri_dsp(h2o): argument
89 "molecule": h2o,
125 def test_turbomole_hessian(method, keywords, ref_eigvals, h2o): argument
127 "molecule": h2o,
138 size = h2o.geometry.size
/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/examples/example06/
H A Drun_example83 cat > h2o.scf.in << EOF
125 $CP_COMMAND < h2o.scf.in > h2o.scf.out
129 cat > h2o.wannier.in << EOF
182 $CP_COMMAND < h2o.wannier.in > h2o.wannier.out
186 $ECHO "">> h2o.wannier.out
187 $ECHO " Wannier functions centers:">> h2o.wannier.out
188 tail -4 $TMP_DIR/h2o_mol.wfc >> h2o.wannier.out
189 tail -4 fort.24 >> h2o.wannier.out

12345678910>>...71