{"id":2141,"date":"2021-11-23T10:47:03","date_gmt":"2021-11-23T02:47:03","guid":{"rendered":"http:\/\/www.momap.net.cn\/?page_id=2141"},"modified":"2024-10-01T14:50:18","modified_gmt":"2024-10-01T06:50:18","slug":"release-notes","status":"publish","type":"page","link":"http:\/\/www.momap.net.cn\/index.php\/release-notes\/","title":{"rendered":"Release Notes"},"content":{"rendered":"<hr \/>\n<h3><span style=\"color: #993300;\">MOMAP 2024A<\/span><\/h3>\n<p>October 1, 2024<\/p>\n<h4>Improvements and new features<\/h4>\n<ul>\n<li>Added Gaussian g16 HT effect parsing.<\/li>\n<li>Added short time approximation (STA) support.<\/li>\n<li>Added constrained optimization handling.<\/li>\n<li>Added static disorder tool for cif preparation.<\/li>\n<li>Added 2\/32=2 with IOp to HL Gaussian com files for transport module, to ensure the number of basis functions is the same for both Gaussian log and fchk files.<\/li>\n<\/ul>\n<h4>Bug fixes<\/h4>\n<ul>\n<li>Fixed Ubuntu installation udevadm not found (with get_LicenseNumber.exe) issue.<\/li>\n<\/ul>\n<hr \/>\n<h3><span style=\"color: #993300;\">MOMAP 2022B<\/span><\/h3>\n<p>December 5, 2022<\/p>\n<h4>Improvements and new features<\/h4>\n<ul>\n<li>Add BDF support with MOMAP evc module.<\/li>\n<li>Add BDF support with MOMAP transport module.<\/li>\n<li>Add bondparam (default to 1.1) for evc, thus bond judgement can be tuned by user.<\/li>\n<\/ul>\n<h4>Bug fixes<\/h4>\n<ul>\n<li>Fix build-in Dalton mpi parallel running issue.<\/li>\n<li>Fix NWChem output handling with &#8216;Output coordinates in a.u.&#8217;.<\/li>\n<\/ul>\n<hr \/>\n<h3><span style=\"color: #993300;\">MOMAP 2022A<\/span><\/h3>\n<p>April 27, 2022<\/p>\n<h4>Improvements and new features<\/h4>\n<ul>\n<li>Add reorganization energy calculation options by using the four-point method:<br \/>\nmomap_geninp.exe -reorg4p<br \/>\nModify momap.inp and then run:<br \/>\nmomap_prep_reorg4p.exe -input mol.com<br \/>\nFinally, run the job script run.sh to get the reorganization energies.<\/li>\n<li>Add parameter module_momap<\/li>\n<li>Add walltime_hour for job queue time control<\/li>\n<li>Add same_hessian parameter with values 0, 1, and 2, defaut to 0.<br \/>\nFor example, if set to 1, then read hessian only from ffreq(1) in momap.inp, similarly, if set to 2, then read hessian only from ffreq(2) in momap.inp.<\/li>\n<\/ul>\n<h4>Bug fixes<\/h4>\n<ul>\n<li>fix Turbomole 7.5 output parsing issue.<\/li>\n<li>fix PySOC basis set parsing issue.<\/li>\n<li>fix ORCA 5 NACME parsing issue.<\/li>\n<li>fix transport calculation with Msys2.<\/li>\n<\/ul>\n<hr \/>\n<h3><span style=\"color: #993300;\">MOMAP 2021A<br \/>\n<\/span><\/h3>\n<p>March 31, 2021<\/p>\n<h4>New features<\/h4>\n<ul>\n<li>Add band-like mobility calculation for transport module (in devel stage).<\/li>\n<\/ul>\n<h4>Improvements<\/h4>\n<ul>\n<li>Increase evc.cart.dat lam output width, thus avoid progrom failure\u00a0 due to too large lam values.<\/li>\n<li>Add some new control parameters, e.g., output_level etc.<\/li>\n<li>Re-arrange output files in data directory for transport calculation.<\/li>\n<\/ul>\n<h4>Bug fixes<\/h4>\n<ul>\n<li>Fix cif file handling issue<\/li>\n<li>Fix issues in pysoc calculation<\/li>\n<li>Fix oniom file input and output issue<\/li>\n<li>Fix Q-Chem NACME unit issue<\/li>\n<li>Fix ORCA output parsing issue<\/li>\n<\/ul>\n<hr \/>\n<h3><span style=\"color: #993300;\">MOMAP\u00a0 Version 2020B<br \/>\n<\/span><\/h3>\n<p>October 16, 2020<\/p>\n<h4>New features<\/h4>\n<ul>\n<li>Reorganization automatic classification and display.<\/li>\n<li>INDO support for rapid calculations of large systems.<\/li>\n<li>Numerical calculation of transition dipole moments for single molecular\/PCM model.<\/li>\n<li>Numerical calculation of transition dipole moments for QM\/MM model.<\/li>\n<li>Automatic calculation of reorganization from quantum chemistry calculation results.<\/li>\n<li>Support for ORCA QC package.<\/li>\n<li>Support for TeraChem (partially finished). To do: TeraChem lacks NACV or NACME output (expected future version feature of TeraChem)<\/li>\n<li>Add V_dynamic_disorder to handle transferintegral disorder, VH*-dyn.dat and\/or<br \/>\nVL*-dyn.dat should be added in data directory.<\/li>\n<li>Add HOMO\/LUMO dynamic disorder, HOMOLUMO*-dyn.dat should be added in data directory.<\/li>\n<\/ul>\n<h4>Improvements<\/h4>\n<ul>\n<li>Output oniom input files by setting the 4th bit up (0x08) with parameter data_mol_output_level.<\/li>\n<li>Solve the time-consuming problem of reading log file with QM\/MM calculation.<\/li>\n<li>Add parameter data_mol_output_level to control output of molecular files, default to 0, output files for only one molecule. Setting to a value larger then 0 will output files for all molecules.<\/li>\n<li>Reorganize the output data structure, esp., under data directory.<\/li>\n<\/ul>\n<h4>Bug fixes<\/h4>\n<ul>\n<li>Fix Nonadiabatic couping with empty Electric Field, if the Electric Field is empty, then use &#8216;Center Atomic Nonadiabatic Coup&#8217; as search string.<\/li>\n<\/ul>\n<hr \/>\n<h3><span style=\"color: #993300;\">MOMAP Version 2020A<br \/>\n<\/span><\/h3>\n<p>March 31, 2020<\/p>\n<h4>New features<\/h4>\n<ul>\n<li>Integration of pysoc to momap.inp, e.g., do_pysoc = 1; &amp;pysoc &#8230; \/,\u00a0 put needed outputs to file pysoc_out.dat, other files are moved to data directory.<\/li>\n<li>Add job_slot_limit parameter for job control in HPC environment, e.g.,\u00a0 if set to 4, means we can run a maximum of 4 jobs at most.<\/li>\n<li>Add RE_use_neutral_chk parameter in transport calculation, to optimize anion and cation state geometry from chk output of neutral state geometry if set to 1.<\/li>\n<li>Add RE_calc_lambda_4P parameter, to do four point reorganization energy calculations if set.<\/li>\n<li>Integration of PySOC package.<\/li>\n<li>Integration of Dalton 2018.0 package.<\/li>\n<li>Add use_evc_dint = 1 to use evc.dint.dat for NM calculation if the calculated reorganization energy is found too large.<\/li>\n<li>Add use_moo flag to control if Zindos uses moo_overlap.exe to do quick calculations. If use_moo is not set (default to 0), then Zindos is done with normal HL calculations.<\/li>\n<\/ul>\n<h4>Improvements<\/h4>\n<ul>\n<li>Add thinfilm transport calculation support.<\/li>\n<li>Add ZINDO support for rapid calculations of large systems.<\/li>\n<li>Extend output of transport_gatherdata.exe.<\/li>\n<li>Support for multiple QM\/MM input formats, can be empty space delimited, or comma delimited (e.g., when geom=check is used in Gaussian input file).<\/li>\n<li>Output mol*_neighbors_mid.cif for molecular identification, a virtual atom\u00a0 (mol_id) is added at the Center Of Mass (COM).<\/li>\n<li>Add plot_transint_V.py to plot neighbor&#8217;s mols with transfer integral values.<\/li>\n<li>Add utilities transport_cif2mol.exe, transport_cif2gjf.exe and transport_cif2xyz.exe etc.<\/li>\n<li>Add ratetype and evc_type option check, thus avoid input typo error.<\/li>\n<li>Add Output hoprates.dat in MC run directories.<\/li>\n<li>Add gnuplot scripts to directly generate png files (pngcairo terminal).<\/li>\n<li>Add applied electric field support in hoprate calculation.<\/li>\n<\/ul>\n<h4>Bug fixes<\/h4>\n<ul>\n<li>Fix python 3 compatibility issue, now MOMAP works with both python 2 and 3.<\/li>\n<li>Fix manager scripts momap (old style) and momap.py.<\/li>\n<li>Fix jobidstr of transport_prepare.exe to dynamic allocation to avoid out of memory bound.<\/li>\n<li>Fix chargetype input option, now &#8216;a&#8217;, &#8216;e&#8217; or &#8216;h&#8217; option works correctly.<\/li>\n<li>Fix IEEE_OVERFLOW_FLAG IEEE_DENORMAL issue, delete unused InvZ which results in too large a value that a double can hold.<\/li>\n<\/ul>\n<hr \/>\n<h3><span style=\"color: #993300;\">MOMAP Version 2019B<br \/>\n<\/span><\/h3>\n<p>October 9, 2019<\/p>\n<h4>New features<\/h4>\n<ul>\n<li>Support enlarged unitcell system, preparing for amorphous system.<\/li>\n<li>Add parameter nodelist for scheduling systems.<\/li>\n<li>Add various handy scripts in scripts directory.<\/li>\n<li>Add normal termination check from QC calculations.<\/li>\n<li>Imaginary frequency check from QC calculations.<\/li>\n<li>Add transport_cif_split.exe, transport_cif_expand.exe etc. for input crystal file manipulation.<\/li>\n<li>Add env.sh and env.csh for running environment settings, user can use the environment setting in, for example, ~\/.bashrc.<\/li>\n<li>Improve installation with user input for installation path, thus MOMAP\u00a0 package can be installed to any location.<\/li>\n<\/ul>\n<hr \/>\n<h3><span style=\"color: #993300;\">MOMAP Version 2019A<br \/>\n<\/span><\/h3>\n<p>May 8, 2019<\/p>\n<h4>New features<\/h4>\n<ul>\n<li>New python version job manager momap.py.<\/li>\n<li>Reasonableness check to reorganization calcuation.<\/li>\n<li>Add interface to Q-Chem package.<\/li>\n<li>Support of QM\/MM calculations, e.g., the Gaussian oniom model.<\/li>\n<li>Transport mobility calculation with multi-component system.<\/li>\n<li>Transport module rewritten in C\/C++ and python.<\/li>\n<li>Transport module supports cif with all space groups.<\/li>\n<li>Transport module supports commonly used scheduling systems, e.g.,\u00a0 LSF, PBS, SLURM and LOCAL.<\/li>\n<li>Significant performance improvement to transport module, now a normal tranport run can be finished in less than 10 minutes depending on the computing power.<\/li>\n<\/ul>\n<hr \/>\n<h3><span style=\"color: #993300;\">MOMAP Version 1.0.0<\/span><\/h3>\n<p>April 14, 2017<\/p>\n<h4>New features<\/h4>\n<ul>\n<li>Add the transport module<\/li>\n<\/ul>\n<hr \/>\n<h3><span style=\"color: #993300;\">MOMAP Version 0.2.005<\/span><\/h3>\n<p>November 29, 2014<\/p>\n<h4>New features<\/h4>\n<ul>\n<li>Add the dimer spectra and rate codes which based on Correlation functions and Fourier transform<\/li>\n<li>Add the dimer spectra0 code which based on the\u00a0 sum of states<\/li>\n<\/ul>\n<hr \/>\n<h3><span style=\"color: #993300;\">MOMAP Version 0.2.004<\/span><\/h3>\n<p>November 23, 2014<\/p>\n<h4>New features<\/h4>\n<ul>\n<li>Debug for Dushinsky Calculate<\/li>\n<\/ul>\n<hr \/>\n<h3><span style=\"color: #993300;\">MOMAP Version 0.2.003<\/span><\/h3>\n<p>June 17, 2014<\/p>\n<h4>New features<\/h4>\n<ul>\n<li>Add the support for quadruple precision algorithm in the codes of ic and spectra.<\/li>\n<li>Add spectra0 code which can calculate zero temperature absorption and fluorescence spectra in displaced-distorted Harmonic oscillator approximation<\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>MOMAP 2024A October 1, 2024 Improvements and new featur [&hellip;]<\/p>\n","protected":false},"author":2,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-2141","page","type-page","status-publish","hentry","post"],"_links":{"self":[{"href":"http:\/\/www.momap.net.cn\/index.php\/wp-json\/wp\/v2\/pages\/2141","targetHints":{"allow":["GET"]}}],"collection":[{"href":"http:\/\/www.momap.net.cn\/index.php\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"http:\/\/www.momap.net.cn\/index.php\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"http:\/\/www.momap.net.cn\/index.php\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"http:\/\/www.momap.net.cn\/index.php\/wp-json\/wp\/v2\/comments?post=2141"}],"version-history":[{"count":43,"href":"http:\/\/www.momap.net.cn\/index.php\/wp-json\/wp\/v2\/pages\/2141\/revisions"}],"predecessor-version":[{"id":2457,"href":"http:\/\/www.momap.net.cn\/index.php\/wp-json\/wp\/v2\/pages\/2141\/revisions\/2457"}],"wp:attachment":[{"href":"http:\/\/www.momap.net.cn\/index.php\/wp-json\/wp\/v2\/media?parent=2141"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}