Name	Name	Last commit message	Last commit date
Latest commit History 132 Commits
README.md	README.md
SCF_different_T	SCF_different_T
airss_searches_pressure_range	airss_searches_pressure_range
band_gap_temperature	band_gap_temperature
calculate_free_energy_wobble	calculate_free_energy_wobble
calculate_many_qws	calculate_many_qws
calculate_slurm_core_hours	calculate_slurm_core_hours
castep_19.11_convergence_test_cut_off_energy	castep_19.11_convergence_test_cut_off_energy
castep_19.11_convergence_test_kpoints_mp_spacing	castep_19.11_convergence_test_kpoints_mp_spacing
castep_convergence_test_2D_vacuum	castep_convergence_test_2D_vacuum
castep_convergence_test_cut_off_energy	castep_convergence_test_cut_off_energy
castep_convergence_test_kpoints_mp_grid	castep_convergence_test_kpoints_mp_grid
castep_convergence_test_kpoints_mp_spacing	castep_convergence_test_kpoints_mp_spacing
castep_pseudopotential_convergence_test	castep_pseudopotential_convergence_test
castep_pseudopotential_convergence_test_postprocessing	castep_pseudopotential_convergence_test_postprocessing
castep_pseudopotential_convergence_test_relative_energies	castep_pseudopotential_convergence_test_relative_energies
castep_run_all.sh	castep_run_all.sh
check_caesar_calculations	check_caesar_calculations
cifs2res	cifs2res
cleanup_corrupted_castep_geomopt	cleanup_corrupted_castep_geomopt
coexistence_melting_setup	coexistence_melting_setup
compare_dev_dft_error	compare_dev_dft_error
compare_eddp_to_dft_enthalpy	compare_eddp_to_dft_enthalpy
convert_ddps	convert_ddps
convert_many_agr2pdf	convert_many_agr2pdf
cp2k_convergence_test_cutoff	cp2k_convergence_test_cutoff
cp2k_convergence_test_cutoff_energy_difference	cp2k_convergence_test_cutoff_energy_difference
cp2k_convergence_test_rel_cutoff	cp2k_convergence_test_rel_cutoff
delete_caesar_output	delete_caesar_output
delete_castep_output	delete_castep_output
delete_profess_output	delete_profess_output
delete_pw_output	delete_pw_output
delete_ramble_output	delete_ramble_output
delete_vasp_output	delete_vasp_output
determine_pressure_temperature_phase_transition	determine_pressure_temperature_phase_transition
enthalpy_plot_agr2pdf	enthalpy_plot_agr2pdf
extract_caesar_vibrational_energies	extract_caesar_vibrational_energies
extract_wobble_vibrational_energies	extract_wobble_vibrational_energies
geometry_optimisation_cubic_castep	geometry_optimisation_cubic_castep
geometry_optimisation_cubic_profess_serial	geometry_optimisation_cubic_profess_serial
geometry_optimisation_cubic_qe	geometry_optimisation_cubic_qe
geometry_optimisation_cubic_repose_serial	geometry_optimisation_cubic_repose_serial
geometry_optimisation_cubic_vasp	geometry_optimisation_cubic_vasp
hyperparameter_test.sh	hyperparameter_test.sh
lattice_param_dev_test_repose_serial	lattice_param_dev_test_repose_serial
profess_serial_convergence_test_ecut	profess_serial_convergence_test_ecut
prune_eddp_data	prune_eddp_data
qe_6.4.1_convergence_test_ecutwfc	qe_6.4.1_convergence_test_ecutwfc
qe_6.4.1_convergence_test_k_points	qe_6.4.1_convergence_test_k_points
qe_convergence_test_ecutrho	qe_convergence_test_ecutrho
qe_convergence_test_ecutwfc	qe_convergence_test_ecutwfc
qe_convergence_test_k_points	qe_convergence_test_k_points
qw_barrier_convergence_test	qw_barrier_convergence_test
rerank_airss	rerank_airss
run_castep	run_castep
run_cp2k	run_cp2k
run_vasp6_stable	run_vasp6_stable
run_vasp_stable	run_vasp_stable
run_vasp_stable_csd3	run_vasp_stable_csd3
selected_bands_difference_temperature	selected_bands_difference_temperature
set_sumo_libraries	set_sumo_libraries
setup_trigonal_deformation_path_calculations	setup_trigonal_deformation_path_calculations
several_geometry_optimisations	several_geometry_optimisations
spawn_crud_hardcode	spawn_crud_hardcode
start_vasp6_jobs	start_vasp6_jobs
start_vasp_jobs	start_vasp_jobs
tar_caesar_csd3_outfiles	tar_caesar_csd3_outfiles
vasp_convergence_test_ENCUT	vasp_convergence_test_ENCUT
vasp_convergence_test_kpoints	vasp_convergence_test_kpoints
vasp_hf_band_structure	vasp_hf_band_structure
vasp_optics	vasp_optics
visualise_dev_press_vol	visualise_dev_press_vol
visualise_eddp_err_press_vol	visualise_eddp_err_press_vol
wobble_timing_test	wobble_timing_test

Name

Last commit message

Last commit date

132 Commits

README.md

SCF_different_T

airss_searches_pressure_range

band_gap_temperature

calculate_free_energy_wobble

calculate_many_qws

calculate_slurm_core_hours

castep_19.11_convergence_test_cut_off_energy