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Deprecate gamessAscii from all files including nexus

This commit is contained in:
anbenali 2020-10-14 11:05:00 -05:00
parent d783ab85b6
commit 6bc945abb0
9 changed files with 17 additions and 17 deletions
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10
docs/lab_advanced_molecules.rst
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@ -117,7 +117,7 @@ commands.
jobrun_vesta rungms h2o.hf
cd ../convert
cp ../gms/h2o.hf.output
jobrun_vesta convert4qmc -gamessAscii h2o.hf.output -add3BodyJ
jobrun_vesta convert4qmc -gamess h2o.hf.output -add3BodyJ
mv sample.Gaussian-G2.xml h2o.wfs.xml
mv sample.Gaussian-G2.ptcl.xml h2o.ptcl.xml
@ -753,7 +753,7 @@ For a description of the XML files produced by the converter, see :ref:`lab-adv-
::
convert4qmc -gamessAscii single det.out
convert4qmc -gamess single det.out
- single det.out is the standard output generated by GAMESS.
@ -765,7 +765,7 @@ For a description of the XML files produced by the converter, see :ref:`lab-adv-
::
convert4qmc -gamessAscii orbitals multidet.out -ci cicoeff
convert4qmc -gamess orbitals multidet.out -ci cicoeff
multidet.out
- orbitals_multidet.out is the standard output from the calculation
@ -778,7 +778,7 @@ For a description of the XML files produced by the converter, see :ref:`lab-adv-
::
convert4qmc -gamessAscii multi det.out -ci multi det.out
convert4qmc -gamess multi det.out -ci multi det.out
-readInitialGuess Norb
- multi_det.out is the standard output from the calculation that
@ -786,7 +786,7 @@ For a description of the XML files produced by the converter, see :ref:`lab-adv-
Options:
- **-gamessAscii file.out**: Standard output of GAMESS calculation.
- **-gamess file.out**: Standard output of GAMESS calculation.
With the exception of determinant configurations and coefficients in
multideterminant calculations, everything else is read from this file
including atom coordinates, basis sets, SPOs, ECPs, number of

4
labs/lab3_advanced_molecules/GAMESS/DFT/HF/submit_convert.csh
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@ -28,10 +28,10 @@ set thres = 0.0075
set norb = 40
# uncomment for single-determinant
runjob --np ${nodes} -p ${tasks} --block $COBALT_PARTNAME --verbose=INFO --envs OMP_NUM_THREADS=$threads : $convert -gamessAscii ${output_orbitals} -add3BodyJ
runjob --np ${nodes} -p ${tasks} --block $COBALT_PARTNAME --verbose=INFO --envs OMP_NUM_THREADS=$threads : $convert -gamess ${output_orbitals} -add3BodyJ
# uncomment for multi-determinant
#runjob --np ${nodes} -p ${tasks} --block $COBALT_PARTNAME --verbose=INFO --envs OMP_NUM_THREADS=$threads : $convert -gamessAscii ${output_orbitals} -ci ${output_ci} -threshold ${thres} -readInitialGuess ${norb} -add3BodyJ
#runjob --np ${nodes} -p ${tasks} --block $COBALT_PARTNAME --verbose=INFO --envs OMP_NUM_THREADS=$threads : $convert -gamess ${output_orbitals} -ci ${output_ci} -threshold ${thres} -readInitialGuess ${norb} -add3BodyJ
mv sample.Gaussian-G2.xml H2O.HF.wfs.xml
mv sample.Gaussian-G2.ptcl.xml H2O.ptcl.xml

4
labs/lab3_advanced_molecules/QMCPACK/Generic_Files/submit_convert.csh
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@ -28,10 +28,10 @@ set thres = 0.0075
set norb = 40
# uncomment for single-determinant
runjob --np ${nodes} -p ${tasks} --block $COBALT_PARTNAME --verbose=INFO --envs OMP_NUM_THREADS=$threads : $convert -gamessAscii ${output_orbitals} -add3BodyJ
runjob --np ${nodes} -p ${tasks} --block $COBALT_PARTNAME --verbose=INFO --envs OMP_NUM_THREADS=$threads : $convert -gamess ${output_orbitals} -add3BodyJ
# uncomment for multi-determinant
#runjob --np ${nodes} -p ${tasks} --block $COBALT_PARTNAME --verbose=INFO --envs OMP_NUM_THREADS=$threads : $convert -gamessAscii ${output_orbitals} -ci ${output_ci} -threshold ${thres} -readInitialGuess ${norb} -add3BodyJ
#runjob --np ${nodes} -p ${tasks} --block $COBALT_PARTNAME --verbose=INFO --envs OMP_NUM_THREADS=$threads : $convert -gamess ${output_orbitals} -ci ${output_ci} -threshold ${thres} -readInitialGuess ${norb} -add3BodyJ
mv sample.Gaussian-G2.xml H2O.wfs.xml
mv sample.Gaussian-G2.ptcl.xml H2O.ptcl.xml

2
labs/misc/jobrun_vesta
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@ -30,7 +30,7 @@ jobrun_vesta ppconvert --gamess_pot O.BFD.gamess --s_ref "1s(2)2p(4)" --p_ref "1
jobrun_vesta rungms H2O.PBE
jobrun_vesta convert4qmc -gamessAscii H2O.CISD.orbs.output -ci H2O.CISD.orbs.output -threshold 0.01 -readInitialGuess 60 -add3BodyJ
jobrun_vesta convert4qmc -gamess H2O.CISD.orbs.output -ci H2O.CISD.orbs.output -threshold 0.01 -readInitialGuess 60 -add3BodyJ
jobrun_vesta pw.x scf.in

2
nexus/lib/qmcpack_converters.py
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@ -428,7 +428,7 @@ class Convert4qmcInput(SimulationInput):
casino = 'casino',
vsvb = 'VSVB',
gamess = 'gamess',
gamess_ascii = 'gamessAscii',
gamess_ascii = 'gamess',
gamess_fmo = 'gamessFMO',
gamess_xml = 'gamesxml', # not a typo
prefix = 'prefix',

6
nexus/tests/unit/test_qmcpack_converter_input.py
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@ -205,20 +205,20 @@ def test_convert4qmc_input_write():
ci = generate_convert4qmc_input(
gamess_ascii = 'singledet.out',
)
assert(ci.write()=='convert4qmc -gamessAscii singledet.out')
assert(ci.write()=='convert4qmc -gamess singledet.out')
ci = generate_convert4qmc_input(
gamess_ascii = 'orbitals_multidet.out',
ci = 'cicoeff_multidet.out',
)
assert(ci.write()=='convert4qmc -gamessAscii orbitals_multidet.out -ci cicoeff_multidet.out')
assert(ci.write()=='convert4qmc -gamess orbitals_multidet.out -ci cicoeff_multidet.out')
ci = generate_convert4qmc_input(
gamess_ascii = 'multidet.out',
ci = 'multidet.out',
read_initial_guess = 42,
)
assert(ci.write()=='convert4qmc -gamessAscii multidet.out -ci multidet.out -readInitialGuess 42')
assert(ci.write()=='convert4qmc -gamess multidet.out -ci multidet.out -readInitialGuess 42')
#end def test_convert4qmc_input_write

2
nexus/tests/unit/test_qmcpack_converter_simulations.py
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@ -327,7 +327,7 @@ def test_convert4qmc_incorporate_result():
assert(sim.input_code=='gamess')
assert(sim.input.gamess_ascii=='../rhf/rhf.out')
assert(sim.job.app_command=='convert4qmc -gamessAscii ../rhf/rhf.out')
assert(sim.job.app_command=='convert4qmc -gamess ../rhf/rhf.out')
# incorporate orbitals from pyscf
sim = sim_start.copy()

2
tests/converter/converter_test.py
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@ -45,7 +45,7 @@ def run_test(test_name, c4q_exe, h5diff_exe, conv_inp, gold_file, expect_fail, e
okay = True
# Example invocation of converter
#convert4qmc -nojastrow -prefix gold -gamessAscii be.out
#convert4qmc -nojastrow -prefix gold -gamess be.out
cmd = c4q_exe.split()
if code=='generic':

2
tests/molecules/LiH_pp/gamess/c4q.in
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@ -1 +1 @@
convert4qmc -prefix c4q -gamessAscii gms.out
convert4qmc -prefix c4q -gamess gms.out