castep-cell-io 0.6.0

I/O library for CASTEP .cell and .param file formats
Documentation 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53

mod backup_interval;
mod calculate_densdiff;
mod calculate_elf;
mod calculate_hirshfeld;
mod calculate_stress;
mod charge_unit;
mod checkpoint;
mod comment;
mod continuation;
mod data_distribution;
mod iprint;
mod num_backup_iter;
mod opt_strategy;
mod page_wvfns;
mod print_clock;
mod print_memory_usage;
mod rand_seed;
mod reuse;
mod run_time;
mod stop;
mod task;
mod write_checkpoint;
mod write_formatted_density;
mod write_formatted_elf;
mod write_formatted_potential;
mod write_orbitals;

pub use backup_interval::BackupInterval;
pub use calculate_densdiff::CalculateDensdiff;
pub use calculate_elf::CalculateElf;
pub use calculate_hirshfeld::CalculateHirshfeld;
pub use calculate_stress::CalculateStress;
pub use charge_unit::ChargeUnit;
pub use checkpoint::Checkpoint;
pub use comment::Comment;
pub use continuation::Continuation;
pub use data_distribution::DataDistribution;
pub use iprint::Iprint;
pub use num_backup_iter::NumBackupIter;
pub use opt_strategy::OptStrategy;
pub use page_wvfns::PageWvfns;
pub use print_clock::PrintClock;
pub use print_memory_usage::PrintMemoryUsage;
pub use rand_seed::RandSeed;
pub use reuse::Reuse;
pub use run_time::RunTime;
pub use stop::Stop;
pub use task::Task;
pub use write_checkpoint::WriteCheckpoint;
pub use write_formatted_density::WriteFormattedDensity;
pub use write_formatted_elf::WriteFormattedElf;
pub use write_formatted_potential::WriteFormattedPotential;
pub use write_orbitals::WriteOrbitals;