From a43c3c59328ab1976af270513a17e4c9a7fa075a Mon Sep 17 00:00:00 2001 From: Joshua Kammeraad Date: Wed, 19 Jun 2024 07:24:34 +0000 Subject: [PATCH 1/8] #73 uncomment ts search following de_gsm --- src/conformational_sampling/gsm.py | 29 ++++++++++++++++------------- 1 file changed, 16 insertions(+), 13 deletions(-) diff --git a/src/conformational_sampling/gsm.py b/src/conformational_sampling/gsm.py index c07a638..fac6791 100644 --- a/src/conformational_sampling/gsm.py +++ b/src/conformational_sampling/gsm.py @@ -6,6 +6,7 @@ import pyGSM +from conformational_sampling.analyze import ts_node from conformational_sampling.main import load_stk_mol_list # workaround for issue with pyGSM installation @@ -527,19 +528,21 @@ def stk_de_gsm(config: Config): # TS-Optimization following DE-GSM run - # ts_node_energy = ts_node(de_gsm.energies)[1] - # ts_node_index = de_gsm.energies.index(ts_node_energy) - # ts_node_geom = de_gsm.nodes[ts_node_index] + ts_node_energy = ts_node(de_gsm.energies)[1] + ts_node_index = de_gsm.energies.index(ts_node_energy) + ts_node_geom = de_gsm.nodes[ts_node_index] - # nifty.printcool("Optimizing TS node") - # optimizer.optimize( - # molecule=ts_node_geom, - # refE=de_gsm.energies[0], - # opt_steps=OPT_STEPS, - # opt_type="TS", - # ictan=de_gsm.ictan[ts_node_index], - # ) - - # de_gsm.nodes[ts_node_index] = ts_node_geom + nifty.printcool('Optimizing TS node') + geoms, energies = optimizer.optimize( + molecule=ts_node_geom, + refE=de_gsm.energies[0], + opt_steps=OPT_STEPS, + opt_type='TS', + ictan=de_gsm.ictan[ts_node_index], + ) + manage_xyz.write_std_multixyz('ts_opt.xyz', geoms, energies, gradrms=None, dEs=None) + de_gsm.nodes[ts_node_index] = ( + ts_node_geom # has ts_node_geom actually been updated during optimize? + ) gsm_plot(de_gsm.energies, x=range(len(de_gsm.energies)), title=1) \ No newline at end of file From a4199c35ae0b555b8a5bb59b491884f4ab20673f Mon Sep 17 00:00:00 2001 From: joshkamm Date: Thu, 18 Jul 2024 01:35:38 -0400 Subject: [PATCH 2/8] #73 wip aggregating all transition states into single xyz file --- src/conformational_sampling/gsm.py | 15 ++++++++++++++- 1 file changed, 14 insertions(+), 1 deletion(-) diff --git a/src/conformational_sampling/gsm.py b/src/conformational_sampling/gsm.py index fac6791..0e1a9a1 100644 --- a/src/conformational_sampling/gsm.py +++ b/src/conformational_sampling/gsm.py @@ -12,6 +12,7 @@ # workaround for issue with pyGSM installation sys.path.append(str(Path(pyGSM.__file__).parent)) import numpy as np +from openbabel import pybel as pb import stk from pyGSM.coordinate_systems import ( DelocalizedInternalCoordinates, @@ -34,6 +35,7 @@ # from conformational_sampling.analyze import ts_node OPT_STEPS = 50 # 10 for debugging, 50 for production +TS_OPT_FILENAME = 'ts_opt.xyz' def stk_mol_to_gsm_objects(stk_mol: stk.Molecule): ELEMENT_TABLE = elements.ElementData() @@ -75,6 +77,15 @@ def stk_se_de_gsm_single_node_parallel(stk_mols, driving_coordinates, config: Co executor.map( stk_se_de_gsm, paths, stk_mols, repeat(driving_coordinates), repeat(config) ) + ts_opt_paths = [path / TS_OPT_FILENAME for path in paths] + ts_opts = [ + list(pb.readfile('xyz', str(ts_opt_path))) for ts_opt_path in ts_opt_paths + ] + transition_states = [ts_opt[-1] for ts_opt in ts_opts] + # JOSH - get string energies like in Conformer.__post_init__ and include those in the output file + # should probably sort by them too + # maybe I can just leave them as + # manage_xyz.write_std_multixyz('transition_states.xyz') def stk_gsm(stk_mol: stk.Molecule, driving_coordinates, config: Config): @@ -540,7 +551,9 @@ def stk_de_gsm(config: Config): opt_type='TS', ictan=de_gsm.ictan[ts_node_index], ) - manage_xyz.write_std_multixyz('ts_opt.xyz', geoms, energies, gradrms=None, dEs=None) + manage_xyz.write_std_multixyz( + TS_OPT_FILENAME, geoms, energies, gradrms=None, dEs=None + ) de_gsm.nodes[ts_node_index] = ( ts_node_geom # has ts_node_geom actually been updated during optimize? ) From b6cd7de41d4e2d95ed946eac20b9eae3a43284b9 Mon Sep 17 00:00:00 2001 From: joshkamm Date: Fri, 19 Jul 2024 04:02:16 -0400 Subject: [PATCH 3/8] #73 aggregate all transition states into a single xyz file --- src/conformational_sampling/gsm.py | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/src/conformational_sampling/gsm.py b/src/conformational_sampling/gsm.py index 0e1a9a1..43f8e1b 100644 --- a/src/conformational_sampling/gsm.py +++ b/src/conformational_sampling/gsm.py @@ -82,10 +82,9 @@ def stk_se_de_gsm_single_node_parallel(stk_mols, driving_coordinates, config: Co list(pb.readfile('xyz', str(ts_opt_path))) for ts_opt_path in ts_opt_paths ] transition_states = [ts_opt[-1] for ts_opt in ts_opts] - # JOSH - get string energies like in Conformer.__post_init__ and include those in the output file - # should probably sort by them too - # maybe I can just leave them as - # manage_xyz.write_std_multixyz('transition_states.xyz') + with pb.Outputfile('xyz', 'transition_states', overwrite=True) as out_file: + for transition_state in transition_states: + out_file.write(transition_state) def stk_gsm(stk_mol: stk.Molecule, driving_coordinates, config: Config): From f2fe33ff7823dd0d486c08da5086576cb69ed57f Mon Sep 17 00:00:00 2001 From: joshkamm Date: Fri, 9 Aug 2024 21:12:26 -0400 Subject: [PATCH 4/8] fix issue with opt_i.xyz files they were being created in the working directory instead of in a scratch folder --- src/conformational_sampling/gsm.py | 11 +++++++---- 1 file changed, 7 insertions(+), 4 deletions(-) diff --git a/src/conformational_sampling/gsm.py b/src/conformational_sampling/gsm.py index 43f8e1b..2ca00d2 100644 --- a/src/conformational_sampling/gsm.py +++ b/src/conformational_sampling/gsm.py @@ -82,7 +82,7 @@ def stk_se_de_gsm_single_node_parallel(stk_mols, driving_coordinates, config: Co list(pb.readfile('xyz', str(ts_opt_path))) for ts_opt_path in ts_opt_paths ] transition_states = [ts_opt[-1] for ts_opt in ts_opts] - with pb.Outputfile('xyz', 'transition_states', overwrite=True) as out_file: + with pb.Outputfile('xyz', 'transition_states.xyz', overwrite=True) as out_file: for transition_state in transition_states: out_file.write(transition_state) @@ -184,7 +184,7 @@ def stk_gsm(stk_mol: stk.Molecule, driving_coordinates, config: Config): molecule=reactant, refE=reactant.energy, opt_steps=50, - # path=path + path=str(Path.cwd() / 'scratch'), ) se_gsm = SE_GSM.from_options( @@ -303,7 +303,7 @@ def stk_se_gsm(stk_mol: stk.Molecule, driving_coordinates, config: Config): molecule=reactant, refE=reactant.energy, opt_steps=OPT_STEPS, - # path=path + path=str(Path.cwd() / 'scratch'), ) se_gsm = SE_GSM.from_options( @@ -369,7 +369,7 @@ def stk_se_gsm(stk_mol: stk.Molecule, driving_coordinates, config: Config): # molecule=product, # refE=reactant.energy, # opt_steps=50, - # # path=path + # path=str(Path.cwd() / 'scratch'), # ) @@ -487,6 +487,7 @@ def stk_de_gsm(config: Config): molecule=reactant, refE=reactant.energy, opt_steps=OPT_STEPS, + path=str(Path.cwd() / 'scratch'), ) nifty.printcool("OPTIMIZING PRODUCT GEOMETRY") @@ -494,6 +495,7 @@ def stk_de_gsm(config: Config): molecule=product, refE=reactant.energy, opt_steps=OPT_STEPS, + path=str(Path.cwd() / 'scratch'), ) # For xTB @@ -549,6 +551,7 @@ def stk_de_gsm(config: Config): opt_steps=OPT_STEPS, opt_type='TS', ictan=de_gsm.ictan[ts_node_index], + path=str(Path.cwd() / 'scratch'), ) manage_xyz.write_std_multixyz( TS_OPT_FILENAME, geoms, energies, gradrms=None, dEs=None From 3aadebf1df43c4cf81c7d405f3b08a7f3062ee6e Mon Sep 17 00:00:00 2001 From: joshkamm Date: Tue, 13 Aug 2024 02:38:11 -0400 Subject: [PATCH 5/8] #73 move aggregate_transition_states to own function also globbed files instead enumerating in case some strings fail --- src/conformational_sampling/gsm.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/src/conformational_sampling/gsm.py b/src/conformational_sampling/gsm.py index 2ca00d2..2671b8f 100644 --- a/src/conformational_sampling/gsm.py +++ b/src/conformational_sampling/gsm.py @@ -77,7 +77,11 @@ def stk_se_de_gsm_single_node_parallel(stk_mols, driving_coordinates, config: Co executor.map( stk_se_de_gsm, paths, stk_mols, repeat(driving_coordinates), repeat(config) ) - ts_opt_paths = [path / TS_OPT_FILENAME for path in paths] + aggregate_transition_states() + + +def aggregate_transition_states(): + ts_opt_paths = Path.cwd().glob(f'scratch/pystring_*/{TS_OPT_FILENAME}') ts_opts = [ list(pb.readfile('xyz', str(ts_opt_path))) for ts_opt_path in ts_opt_paths ] From 0e3f327aabae2ea8e66e2b765d04284677747ecc Mon Sep 17 00:00:00 2001 From: joshkamm Date: Wed, 14 Aug 2024 03:39:28 -0400 Subject: [PATCH 6/8] #73 sort transition_states.xyz by energy --- src/conformational_sampling/gsm.py | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/conformational_sampling/gsm.py b/src/conformational_sampling/gsm.py index 2671b8f..45b48d6 100644 --- a/src/conformational_sampling/gsm.py +++ b/src/conformational_sampling/gsm.py @@ -86,6 +86,11 @@ def aggregate_transition_states(): list(pb.readfile('xyz', str(ts_opt_path))) for ts_opt_path in ts_opt_paths ] transition_states = [ts_opt[-1] for ts_opt in ts_opts] + # sort transition states by energy, which pybel reads from the 2nd line of the + # XYZ file and puts in its title variable + transition_states = sorted( + transition_states, key=lambda pybel_mol: float(pybel_mol.title) + ) with pb.Outputfile('xyz', 'transition_states.xyz', overwrite=True) as out_file: for transition_state in transition_states: out_file.write(transition_state) From e7df22676f58d33845733b64715b4767273a54b5 Mon Sep 17 00:00:00 2001 From: joshkamm Date: Thu, 22 Aug 2024 02:10:28 -0400 Subject: [PATCH 7/8] #73 add pixi tasks for running examples --- pixi.lock | 2 +- pyproject.toml | 4 ++++ 2 files changed, 5 insertions(+), 1 deletion(-) diff --git a/pixi.lock b/pixi.lock index 11b4cd0..8879bab 100644 --- a/pixi.lock +++ b/pixi.lock @@ -3261,7 +3261,7 @@ packages: name: py-conformational-sampling version: 0.6.4 path: . - sha256: 63f5c9700ce241c6211bd14f1db4f2f40b9da0879e18132b85109479daedd09b + sha256: 4790dafaba5a9e8de6630bfe944815149b9ea1552be314d914d0dc38a17e88be requires_dist: - ase - hvplot diff --git a/pyproject.toml b/pyproject.toml index 3ffa009..7eebc0e 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -68,3 +68,7 @@ linux = "3.10" default = { solve-group = "default" } dev = { features = ["dev"], solve-group = "default" } vscode = { features = ["vscode"], solve-group = "default" } + +[tool.pixi.tasks] +suzuki_example = { cmd = "sbatch slurm.sbatch", cwd = "examples/suzuki" } +dppe_example = { cmd = "sbatch slurm.sbatch", cwd = "examples/dppe" } From f64e7092c012ae0ae43b386f116071eaaae44fe8 Mon Sep 17 00:00:00 2001 From: joshkamm Date: Wed, 4 Sep 2024 02:51:51 -0400 Subject: [PATCH 8/8] #73 update example output also updated gitignore and pixi tasks --- .gitignore | 2 + .../conformers_0_unoptimized.xyz | 2736 +++++----- .../sample_output/conformers_1_mc_hammer.xyz | 4752 ++++++++--------- .../conformers_2_metal_optimizer.xyz | 4752 ++++++++--------- .../dppe/sample_output/conformers_3_xtb.xyz | 1062 ++-- .../scratch/pystring_0/0001_string.png | Bin 204976 -> 203477 bytes .../scratch/pystring_0/grown_string_000.xyz | 2402 ++++----- .../scratch/pystring_0/grown_string_001.xyz | 2668 ++++----- .../scratch/pystring_0/opt_converged_001.xyz | 2668 ++++----- .../scratch/pystring_0/ts_opt.xyz | 270 + .../scratch/pystring_1/0001_string.png | Bin 213622 -> 217595 bytes .../scratch/pystring_1/grown_string_000.xyz | 2490 ++++----- .../scratch/pystring_1/grown_string_001.xyz | 2668 ++++----- .../scratch/pystring_1/opt_converged_001.xyz | 2668 ++++----- .../scratch/pystring_1/ts_opt.xyz | 1260 +++++ .../scratch/pystring_2/0001_string.png | Bin 208373 -> 206843 bytes .../scratch/pystring_2/grown_string_000.xyz | 2492 +++++---- .../scratch/pystring_2/grown_string_001.xyz | 2668 ++++----- .../scratch/pystring_2/opt_converged_001.xyz | 2668 ++++----- .../scratch/pystring_2/ts_opt.xyz | 270 + .../dppe/sample_output/transition_states.xyz | 270 + .../conformers_0_unoptimized.xyz | 2538 ++++----- .../sample_output/conformers_1_mc_hammer.xyz | 4536 ++++++++-------- .../conformers_2_metal_optimizer.xyz | 4536 ++++++++-------- .../suzuki/sample_output/conformers_3_xtb.xyz | 510 +- .../scratch/pystring_0/0001_string.png | Bin 225204 -> 206249 bytes .../scratch/pystring_0/grown_string_000.xyz | 1620 ++++-- .../scratch/pystring_0/grown_string_001.xyz | 2548 ++++----- .../scratch/pystring_0/opt_converged_001.xyz | 2548 ++++----- .../scratch/pystring_0/ts_opt.xyz | 258 + .../scratch/pystring_1/0001_string.png | Bin 210538 -> 219604 bytes .../scratch/pystring_1/grown_string_000.xyz | 2126 ++++---- .../scratch/pystring_1/grown_string_001.xyz | 2548 ++++----- .../scratch/pystring_1/opt_converged_001.xyz | 2548 ++++----- .../scratch/pystring_1/ts_opt.xyz | 172 + .../scratch/pystring_2/0001_string.png | Bin 211779 -> 0 bytes .../scratch/pystring_2/grown_string_000.xyz | 1204 ----- .../scratch/pystring_2/grown_string_001.xyz | 1290 ----- .../scratch/pystring_2/opt_converged_001.xyz | 1290 ----- .../sample_output/transition_states.xyz | 172 + pixi.lock | 172 +- pyproject.toml | 2 + 42 files changed, 34179 insertions(+), 35205 deletions(-) create mode 100644 examples/dppe/sample_output/scratch/pystring_0/ts_opt.xyz create mode 100644 examples/dppe/sample_output/scratch/pystring_1/ts_opt.xyz create mode 100644 examples/dppe/sample_output/scratch/pystring_2/ts_opt.xyz create mode 100644 examples/dppe/sample_output/transition_states.xyz create mode 100644 examples/suzuki/sample_output/scratch/pystring_0/ts_opt.xyz create mode 100644 examples/suzuki/sample_output/scratch/pystring_1/ts_opt.xyz delete mode 100644 examples/suzuki/sample_output/scratch/pystring_2/0001_string.png delete mode 100644 examples/suzuki/sample_output/scratch/pystring_2/grown_string_000.xyz delete mode 100644 examples/suzuki/sample_output/scratch/pystring_2/grown_string_001.xyz delete mode 100644 examples/suzuki/sample_output/scratch/pystring_2/opt_converged_001.xyz create mode 100644 examples/suzuki/sample_output/transition_states.xyz diff --git a/.gitignore b/.gitignore index 713db17..6cd7782 100644 --- a/.gitignore +++ b/.gitignore @@ -15,7 +15,9 @@ src/*.egg-info #scratch files from the examples /examples/*/scratch/* /examples/*/conformers* +/examples/*/transition_states.xyz /examples/*/output.txt +/examples/*/error.txt # pixi environments .pixi diff --git a/examples/dppe/sample_output/conformers_0_unoptimized.xyz b/examples/dppe/sample_output/conformers_0_unoptimized.xyz index b04d577..c64c8d7 100644 --- a/examples/dppe/sample_output/conformers_0_unoptimized.xyz +++ b/examples/dppe/sample_output/conformers_0_unoptimized.xyz @@ -3,56 +3,56 @@ Pd 0.000000 0.000000 0.000000 P 6.132309 3.867691 0.000000 P 3.867691 6.132309 -0.000000 -C 5.680447 5.068004 -1.303004 -C 5.803919 6.450986 -1.106843 -C 5.396253 7.341554 -2.098038 -H 5.501381 8.411416 -1.939032 -C 4.857081 6.857547 -3.293042 -H 4.539475 7.553470 -4.064650 -C 4.732870 5.482301 -3.497616 -H 4.320621 5.103073 -4.428258 -H 6.234093 6.828112 -0.182357 -C 5.146967 4.589141 -2.508570 -H 5.069335 3.515832 -2.668539 -C 4.531929 3.638961 0.944270 -C 4.116404 5.014927 1.481128 -C 7.262967 4.685974 1.160394 -C 8.617894 4.326828 1.130233 -H 8.957448 3.486786 0.531717 -C 9.559976 5.081590 1.825397 -H 10.609112 4.801121 1.787559 -C 9.162610 6.213382 2.538800 -C 7.816699 6.578956 2.564440 -H 7.506218 7.473535 3.096340 -H 9.901113 6.819454 3.055375 -C 6.868803 5.819446 1.880484 -H 5.831388 6.133361 1.874188 -C 3.395981 7.764470 0.663806 -C 3.278572 8.001095 2.040940 -C 3.001344 9.283475 2.516466 -H 2.907071 9.450613 3.586103 -C 2.843055 10.341983 1.621703 -H 2.626596 11.339917 1.993239 -C 2.963659 10.115471 0.248351 -H 2.848726 10.935427 -0.454704 -H 3.397262 7.192131 2.754766 -C 3.241894 8.837264 -0.231192 -H 3.344276 8.672124 -1.298653 -C 2.356860 5.429238 -0.758384 -C 1.495251 6.287748 -1.456244 -H 1.693672 7.355828 -1.489669 -C 0.359754 5.785559 -2.091609 -H -0.305996 6.464654 -2.616861 -C 0.071267 4.422133 -2.027723 -C 0.922664 3.560509 -1.330825 -H 0.695171 2.499531 -1.273540 -H -0.819731 4.031505 -2.511759 -C 2.061626 4.060258 -0.699930 -H 2.713476 3.388596 -0.147249 -H 4.926381 5.430790 2.090724 -H 3.211908 4.962724 2.095618 -H 3.772948 3.263335 0.250316 -H 4.646874 2.902666 1.745932 +C 6.853683 4.079597 -1.666519 +C 8.196271 3.775581 -1.933330 +C 8.731265 4.003110 -3.199775 +H 9.771327 3.758821 -3.398259 +C 7.929688 4.541055 -4.210261 +H 8.348586 4.717978 -5.196962 +C 6.591386 4.844260 -3.953996 +H 5.964025 5.255815 -4.739491 +H 8.817532 3.346221 -1.151202 +C 6.052543 4.610582 -2.688074 +H 5.005768 4.828077 -2.486555 +C 6.424504 5.531536 0.807107 +C 5.684344 6.582867 -0.030166 +C 7.166998 2.696604 0.923357 +C 6.669111 1.405011 1.146074 +H 5.641798 1.154670 0.898706 +C 7.505642 0.404932 1.636324 +H 7.112820 -0.595596 1.796032 +C 8.850890 0.677934 1.888217 +C 9.352242 1.959546 1.659990 +H 10.404172 2.170100 1.829396 +H 9.510363 -0.109532 2.241115 +C 8.515692 2.966665 1.181256 +H 8.923096 3.948672 0.970194 +C 3.013557 7.382046 -1.017699 +C 2.277986 7.034075 -2.159776 +C 1.565438 8.005333 -2.864326 +H 1.004921 7.721958 -3.751193 +C 1.577564 9.331827 -2.432896 +H 1.022839 10.087308 -2.982799 +C 2.303836 9.685695 -1.293008 +H 2.312840 10.715035 -0.946425 +H 2.255138 6.008181 -2.513490 +C 3.015442 8.719402 -0.585309 +H 3.568240 9.000837 0.304873 +C 3.415621 6.488000 1.738155 +C 2.418792 7.441677 1.989894 +H 1.972401 7.998217 1.169976 +C 2.008755 7.706779 3.296315 +H 1.245138 8.458175 3.477121 +C 2.597342 7.027014 4.362958 +C 3.594219 6.078122 4.120813 +H 4.059262 5.553458 4.950951 +H 2.287463 7.241626 5.382093 +C 4.001341 5.807615 2.814652 +H 4.786868 5.078877 2.631900 +H 6.030987 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'3.10' and extra == 'core' + - tomli>=2.0.1 ; python_full_version < '3.11' and extra == 'core' + - importlib-resources>=5.10.2 ; python_full_version < '3.9' and extra == 'core' - sphinx>=3.5 ; extra == 'doc' - jaraco-packaging>=9.3 ; extra == 'doc' - rst-linker>=1.9 ; extra == 'doc' @@ -3751,7 +3751,7 @@ packages: - pyproject-hooks!=1.1 ; extra == 'test' - jaraco-test ; extra == 'test' - pytest-ruff<0.4 ; platform_system == 'Windows' and extra == 'test' - - jaraco-develop>=7.21 ; (python_version >= '3.9' and sys_platform != 'cygwin') and extra == 'test' + - jaraco-develop>=7.21 ; python_full_version >= '3.9' and sys_platform != 'cygwin' and extra == 'test' - pytest-ruff>=0.2.1 ; sys_platform != 'cygwin' and extra == 'test' - pytest-perf ; sys_platform != 'cygwin' and extra == 'test' - pytest-ruff>=0.3.2 ; sys_platform != 'cygwin' and extra == 'test' @@ -3813,7 +3813,7 @@ packages: - imagesize>=1.3 - requests>=2.30.0 - packaging>=23.0 - - tomli>=2 ; python_version < '3.11' + - tomli>=2 ; python_full_version < '3.11' - colorama>=0.4.6 ; sys_platform == 'win32' - sphinxcontrib-websupport ; extra == 'docs' - flake8>=6.0 ; extra == 'lint' @@ -4172,7 +4172,7 @@ packages: url: https://files.pythonhosted.org/packages/fd/84/fd2ba7aafacbad3c4201d395674fc6348826569da3c0937e75505ead3528/wcwidth-0.2.13-py2.py3-none-any.whl sha256: 3da69048e4540d84af32131829ff948f1e022c1c6bdb8d6102117aac784f6859 requires_dist: - - backports-functools-lru-cache>=1.2.1 ; python_version < '3.2' + - backports-functools-lru-cache>=1.2.1 ; python_full_version < '3.2' - kind: pypi name: webcolors version: 24.6.0 @@ -4270,5 +4270,5 @@ packages: - big-o ; extra == 'test' - pytest-ignore-flaky ; extra == 'test' - jaraco-test ; extra == 'test' - - importlib-resources ; python_version < '3.9' and extra == 'test' + - importlib-resources ; python_full_version < '3.9' and extra == 'test' requires_python: '>=3.8' diff --git a/pyproject.toml b/pyproject.toml index 7eebc0e..f53de31 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -72,3 +72,5 @@ vscode = { features = ["vscode"], solve-group = "default" } [tool.pixi.tasks] suzuki_example = { cmd = "sbatch slurm.sbatch", cwd = "examples/suzuki" } dppe_example = { cmd = "sbatch slurm.sbatch", cwd = "examples/dppe" } +replace_dppe_example = { cmd = "sh -c 'cp --parents conformers_*.xyz transition_states.xyz scratch/pystring_*/* sample_output/'", cwd = "examples/dppe" } +replace_suzuki_example = { cmd = "sh -c 'cp --parents conformers_*.xyz transition_states.xyz scratch/pystring_*/* sample_output/'", cwd = "examples/suzuki" }

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